Boswellic acids is a general term for a series of pentacyclic triterpenoid compounds that are isolated from the oleogin resin of the Boswellia genus and serve as the main active ingredient.It exhibits a wide range of ...Boswellic acids is a general term for a series of pentacyclic triterpenoid compounds that are isolated from the oleogin resin of the Boswellia genus and serve as the main active ingredient.It exhibits a wide range of biological activities,such as anti-inflammatory,anti-cancer,antibacterial,antiviral,hepatoprotective,neuroprotective,anti-diabetic,and anti-thrombotic properties.As a result,it has gained significant recognition among practitioners of traditional Chinese and Indian medicine.These biological effects may be associated with multiple molecular targets and signal transduction pathways.However,the poor pharmacokinetic properties of the substance lead to lower bioavailability,which affects its effectiveness.To address this issue,scientists have proposed a number of strategies,such as solid dispersions,phytosome®technologies,and novel drug delivery systems.This article aims to provide a comprehensive overview for boswellic acids on the phytochemistry,molecular mechanisms,potential therapeutic applications,and strategies to improve bioavailability.展开更多
Background:The compound Luteolin-7-rutinoside(L7R)is a flavone derivative of luteolin,predominantly identified in plant species belonging to the families Asteraceae.Conversely,Myristic acid is characterized by its str...Background:The compound Luteolin-7-rutinoside(L7R)is a flavone derivative of luteolin,predominantly identified in plant species belonging to the families Asteraceae.Conversely,Myristic acid is characterized by its structure as a 14-carbon,unsaturated fatty acid.In this investigation,we endeavor to elucidate the putative mechanisms underlying the therapeutic effects of Myristic Acid and Luteolin 7-rutinoside in the context of oral cancer treatment,employing network pharmacology coupled with molecular docking methodologies.Methods:The protein targets of Myristic Acid and Luteolin 7-rutinoside were identified through a search on the Swiss Target Database.Subsequently,a compound-target network was constructed using Cytoscape 3.9.1.Targets associated with OC were retrieved from the OMIM and GeneCards databases.The overlap between compound targets and OC-related targets was determined,and the resulting shared targets were subjected to protein-protein interaction(PPI)network analysis using the STRING database.Additionally,gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were conducted on the identified targets.Molecular docking were performed to investigate the interactions between the core target and the active compound.Results:The component target network comprises 103 nodes and 102 edges.Among the proteins in the protein-protein interaction(PPI)network,those with higher degrees are TNF,PPARG,and TP53.Analysis through Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathways indicates that the treatment of OC with Myristic Acid and Luteolin 7-rutinoside primarily involves the regulation of miRNA transcription and inflammatory response.The identified signaling pathways include Pathways in cancer,PPAR signaling pathway,EGFR signaling pathway,and TNF signaling pathway.Molecular docking studies reveal that Luteolin 7-rutinoside and Myristic acid exhibit higher affinity towards TNF,PPARG,TP53,and EGFR.Conclusion:This study reveals the potential molecular mechanism of Myristic Acid and Luteolin 7-rutinoside in the treatment of oral cancer,and provides a reference for subsequent basic research.展开更多
This review updates the present status of the field of molecular markers and marker-assisted selection(MAS),using the example of drought tolerance in barley.The accuracy of selected quantitative trait loci(QTLs),candi...This review updates the present status of the field of molecular markers and marker-assisted selection(MAS),using the example of drought tolerance in barley.The accuracy of selected quantitative trait loci(QTLs),candidate genes and suggested markers was assessed in the barley genome cv.Morex.Six common strategies are described for molecular marker development,candidate gene identification and verification,and their possible applications in MAS to improve the grain yield and yield components in barley under drought stress.These strategies are based on the following five principles:(1)Molecular markers are designated as genomic‘tags’,and their‘prediction’is strongly dependent on their distance from a candidate gene on genetic or physical maps;(2)plants react differently under favourable and stressful conditions or depending on their stage of development;(3)each candidate gene must be verified by confirming its expression in the relevant conditions,e.g.,drought;(4)the molecular marker identified must be validated for MAS for tolerance to drought stress and improved grain yield;and(5)the small number of molecular markers realized for MAS in breeding,from among the many studies targeting candidate genes,can be explained by the complex nature of drought stress,and multiple stress-responsive genes in each barley genotype that are expressed differentially depending on many other factors.展开更多
BACKGROUND Diabetic nephropathy(DN)stands as the most prevalent chronic microvascular complication of diabetes mellitus.Approximately 50%of DN patients progress to end-stage renal disease,posing a substantial health b...BACKGROUND Diabetic nephropathy(DN)stands as the most prevalent chronic microvascular complication of diabetes mellitus.Approximately 50%of DN patients progress to end-stage renal disease,posing a substantial health burden.AIM To employ network pharmacology and molecular docking methods to predict the mechanism by which glycyrrhetinic acid(GA)treats DN,subsequently validating these predictions through experimental means.METHODS The study initially identified GA targets using Pharm Mapper and the TCMSP database.Targets relevant to DN were obtained from the Genecards,OMIM,and TTD databases.The Venny database facilitated the acquisition of intersecting targets between GA and DN.The String database was used to construct a protein interaction network,while DAVID database was used to conducted Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis and Gene Ontology(GO)analysis.Molecular docking experiments were performed using Autodock software with selected proteins.Experimental validation was conducted using renal proximal tubular cells(HK-2)as the study subjects.A hyperglycemic environment was simulated using glucose solution,and the effect of GA on cell viability was assessed through the cell counting kit-8 method.Flow cytometry was employed to detect cell cycle and apoptosis,and protein immunoblot(western blot)was used to measure the expression of proteins of the phosphatidylinositol 3-kinase(PI3K)/protein kinase B(AKT)signaling pathway and insulin resistance pathway,including insulin receptor(INSR),PI3K,p-PI3K,AKT,p-AKT,and glycogen synthase kinase-3(GSK3).RESULTS A total of 186 intersecting targets between GA and DN were identified,which were associated with 144 KEGGrelated enrichment pathways,375 GO biological process entries,45 GO cellular component entries,and 112 GO cellular function entries.Molecular docking demonstrated strong binding of GA to mitogen-activated protein kinase(MAPK)-1,SRC,PIK3R1,HSP90AA1,CASPASE9,HARS,KRAS,and MAPK14.In vitro experiments revealed that GA inhibited HK-2 cell viability,induced cell cycle arrest at the G2/M phase,and reduced apoptosis with increasing drug concentration.Western blot analysis showed that GA differentially up-regulated GSK3 protein expression,up-regulated AKT/p-AKT expression,down-regulated INSR,AKT,p-AKT,PI3K,and p-PI3K protein expression,and reduced p-PI3K/PI3K levels under high glucose conditions.CONCLUSION GA may protect renal intrinsic cells by modulating the PI3K/AKT signaling pathway,thereby inhibiting HK-2 cell viability,reducing HK-2 cell apoptosis,and inducing cell cycle arrest at the G0/G1 phase.展开更多
Cornelian cherry is used in the food and pharmaceutical industry as an ornament, in traditional medicine, and in the manufacture of household items. It is widely used in medicine for the prevention and treatment...Cornelian cherry is used in the food and pharmaceutical industry as an ornament, in traditional medicine, and in the manufacture of household items. It is widely used in medicine for the prevention and treatment of many diseases. Therefore, it is important to research the chemical composition of these species. In the article, based on our research, the analysis of the quantitative calculation of flavonoids and amino acids of the fruits of the “Elegant” and “Svetlyachok” cherry varieties was carried out. It was found that the amount of amino acids in the fruits of Cornus mas L., introduced in Uzbekistan, is higher in the variety “Svetlyachok” 2.643235 mg/g. In “Elegant” variety it was 1.794235 mg/g. The amount of 4 different flavonoids in the fruit was also determined. It has been established that the Elegant variety has a high concentration of lutein and rutin, and the svetlyachok has a high concentration of apigenin and quercetin.展开更多
A new chemical hypothesis based on the differential temperature model (DTM) for estimation of molecular masses of some strong acids (H2SO4, HNO3 and HCl) in solutions have previously been propounded and tested theoret...A new chemical hypothesis based on the differential temperature model (DTM) for estimation of molecular masses of some strong acids (H2SO4, HNO3 and HCl) in solutions have previously been propounded and tested theoretically and analytically by the author. The results were published in the Bulletin of Pure and Applied Sciences–Chemistry in 2012. The changes in temperature following various dilutions of the acids were found to be proportional to their molecular properties. The new chemical hypothesis and model is hereby tested on H3PO4 and HBF4 and their exact molecular masses have been evaluated analytically and theoretically. The validity of the hypothesis and the model is hereby presented for chemical proof and adoption to theory by chemists.展开更多
Through simplifying the complicated skeleton of the natural product gambogic acid, two series derivatives of chromone and xanthone were synthesized and examined for their antitumor activities against several cancer ce...Through simplifying the complicated skeleton of the natural product gambogic acid, two series derivatives of chromone and xanthone were synthesized and examined for their antitumor activities against several cancer cells in vitro by MTT method. The results showed that appropriate introduction of prenyl group to the small molecular compounds could elevate their antitumor activities. The structure–activities relationship of synthesized compounds certified that the bridgecore in gambogic acid was very important for keeping its antitumor activities.展开更多
The binding of drugs with human serum albumin(HSA) is a crucial factor influencing the distribution and bioactivity of drugs in the body.To understand the action mechanisms between gallic acid(GA,3,4,5-trihydroxybe...The binding of drugs with human serum albumin(HSA) is a crucial factor influencing the distribution and bioactivity of drugs in the body.To understand the action mechanisms between gallic acid(GA,3,4,5-trihydroxybenzoic acid) and HSA,the binding of GA with HSA was investigated by a combined experimental and computational approach.The fluorescence properties of HSA and the binding parameters of GA collectively indicate that the binding is characterized by static quenching mechanism at one high affinity binding site.According to the estimated molecular distance between the donor(HSA) and the acceptor(GA),the binding is related to the fluorescence resonance energy transfer.As indicated by the thermodynamic parameters,hydrophobic interaction plays a major role in the GA-HSA complex.Further,the experimental results reveal that GA is bound in the large hydrophobic cavity of subdomain IIA in the site I of HSA,which is well approved by molecular docking.展开更多
Transgenerational effects of certain nutrients such as essential fatty acids are gaining increased attention in the field of human medicine and animal sciences as a new tool to improve health and animal performance du...Transgenerational effects of certain nutrients such as essential fatty acids are gaining increased attention in the field of human medicine and animal sciences as a new tool to improve health and animal performance during perinatal life.Omega-3(n-3)and omega-6(n-6)fatty acids are denoted by the position of the first double bond from methyl end of the hydrocarbon chain.Alpha-linolenic acid(18:3 n-3)and linoleic acid(18:2 n-6)are essential n-3 and n-6 fatty acids and cannot be synthesized by the vertebrates including chickens.Alpha-linolenic acid and linoleic acid are the parent fatty acids of long chain(>20–22C)n-3 and n-6 polyunsaturated fatty acids(PUFA)such as eicosapentaenoic acid(20:5 n-3,EPA),docosapentaenoic acid(22:5 n-3/or 22:5 n-6,DPA),docosahexaenoic acid(22:6 n-3,DHA)and arachidonic acid(20:4 n-6).As components of cell membrane phospholipids,PUFA serves as precursors of eicosa-noids,act as ligands for membrane receptors and transcription factors that regulate gene expression and are pivotal for normal chick growth and development.Considering the role of egg lipids as the sole source of essential fatty acids to the hatchling,dietary deficiencies or inadequate in ovo supply may have repercussions in tissue PUFA incorpora-tion,lipid metabolism,chick growth and development during pre and early post-hatch period.This review focus on studies showing how maternal dietary n-3 or n-6 fatty acids can lead to remodeling of long chain n-3 and n-6 PUFA in the hatching egg and progeny chick tissue phospholipid molecular species and its impact on chick growth and PUFA metabolism during early life.展开更多
We developed a molecular marker for MAS of mungbean resistant varieties against CLS from the consensus sequence(MB-CLsRG)of identified RGAs(MB-ClsRCaG1 and MB-ClsRCaG2).The MB-CLsRG sequence-specific primer pair was u...We developed a molecular marker for MAS of mungbean resistant varieties against CLS from the consensus sequence(MB-CLsRG)of identified RGAs(MB-ClsRCaG1 and MB-ClsRCaG2).The MB-CLsRG sequence-specific primer pair was used to screen Cercospora leaf spot(CLS)resistant varieties of mungbean in genomic analysis that showed congruency with phenotypic screening.Validation of molecular marker linkage with CLS resistance was performed using rtPCR in transcriptomic analysis.The sequenced PCR products showed 100%homology with MB-CLsRG sequence and putative disease resistance proteins that confirmed the linkage of molecular marker with CLS resistance in mungbean.The antifungal potential of MB-CLsRG gene encoding protein was assessed.The MB-CLsRG gene sequence was cloned in the E.coli expression vector for recombinant protein production.The recombinant protein was then investigated for its in vitro antifungal potential against Cercospora canescens.The in vitro investigation showed strong antifungal activity of recombinant protein as it restricted the growth of fungal mycelial mass.The results validated the linkage of developed marker with CLS-resistant mungbean varieties;therefore,it can be used to screen resistant varieties from a large population in MAS.Moreover,the recombinant protein of the MB-CLsRG gene sequence revealed antifungal potential,which proved the gene sequence could be suitable to use in transgenic plants technology to develop fungal-resistant transgenic crops.展开更多
Nervonic acid is the world’s first and only potent substance that can repair damaged nerve fibers and promote nerve cell regeneration with high nutritional value.The wide variety of fatty acids in plant oils and fats...Nervonic acid is the world’s first and only potent substance that can repair damaged nerve fibers and promote nerve cell regeneration with high nutritional value.The wide variety of fatty acids in plant oils and fats with similar structures makes the large-scale separation and purification of high-purity nervonic acid very difficult.A new combined process of molecular distillation,urea inclusion and solvent crystallization was established to prepare high-purity nervonic acid with the mixed fatty acids obtained after saponification and acidification of Acer truncatum Bunge oil as raw materials.First,according to the difference in the mean free path of fatty acids,molecular distillation was used to separate and remove C16 saturated fatty acid of palmitic acid and four C18-C20 fatty acids of stearic,oleic,linoleic,and linolenic acids.The content of C16-C20 fatty acids decreased from 72.92% to 19.22% after two-stage molecular distillation processes,in which the contents of saturated fatty acid of palmitic acid decreased to about 0.5%.Then,according to the difference in carbon chain length and saturation of fatty acid,the contents of C22-C24 saturated fatty acids of tetracosanoic and docosanoic acids decreased to 0.21% and 0.07% by urea inclusion with urea/free fatty acid preparation by saponification(SPOMFs)ratio as 0.6.In addition,all saturated fatty acids were basically separated.Finally,according to the difference in the solubility of fatty acids in solvents,the C18-C20 unsaturated fatty acids of oleic,linoleic,and linolenic acids and C22 unsaturated fatty acid of erucic acid were removed by solvent crystallization.The content of C18-C20 unsaturated fatty acids decreased to less than 5% with pentanol as the solvent after the first stage solvent crystallization.The content of erucic acid decreased to 3.47% with anhydrous ethanol as the solvent after the second to fifth stage solvent crystallization.The combined process of molecular distillation,urea inclusion and low temperature crystallization innovatively adopted an efficient,simple and easy-toindustrial solvent crystallization method to separate erucic and nervonic acids,obtaining nervonic acid with purity of 96.53% and final yield of 47.99%.展开更多
The activation effect of boric acid as an activator is good,and we investigate the best activation conditions for the boric acid impregnation method.To represent the structural characteristics and adsorption performan...The activation effect of boric acid as an activator is good,and we investigate the best activation conditions for the boric acid impregnation method.To represent the structural characteristics and adsorption performance of the Stellera Chamaejasme based carbon molecular sieves,we use Brunner-Emmet-Teller(BET)measurements,scan-ning electron microscope(SEM),Raman spectra(Raman),X-ray diffraction(XRD),and adsorption property measurement.When the loading ratio was 0.68:1,the specific surface area was 532.21 m^(2)/g,the total pore volume was 0.24 cm 3/g,the average pore size was 1.81 nm,the adsorption value of methylene blue was 145.28 mg/g,and the adsorption value of iodine was 713.33 mg/g,the results showed that boric acid had better activation effect.The carbon molecular sieves made from Stellera Chamaejasme and activated with boric acid produce two peaks on the aperture distribution graph that are densely distributed in the micropore range.This indicates that boric acid’s pore-forming tendency is primarily micropore.展开更多
To improve oil quality,ZSM-22/SAPO-11 composite molecular sieves were synthesized by adding ZSM-22 into a synthetic gel of SAPO-11 for n-decane hydroisomerization.The mass ratios of ZSM-22/(ZSM-22+SAPO-11)in the compo...To improve oil quality,ZSM-22/SAPO-11 composite molecular sieves were synthesized by adding ZSM-22 into a synthetic gel of SAPO-11 for n-decane hydroisomerization.The mass ratios of ZSM-22/(ZSM-22+SAPO-11)in the composite molecular sieves were optimized and the optimal ZSM-22/SAPO-11 composite(ZS-9)was obtained.The electrostatic repulsions between the ZSM-22 precursors and the SAPO-11 crystalline nuclei produced small ZSM-22 and SAPO-11 crystallites in ZS-9,which increased the specific surface area and mesopore volume and thereby exposed more acid sites.In comparison with conventional SAPO-11,ZSM-22 and their mechanical mixture,ZS-9 with smaller crystallites and the optimal medium and strong Brønsted acid centers(MSBAC)content displayed a higher yield of branched C_(10) isomers(81.6%),lower cracking selectivity(11.9%)and excellent stability.The correlation between the i-C_(10) selectivity and the MSBAC density of molecular sieves indicated that the selectivity for branched C_(10) isomers first increased and then decreased with increasing MSBAC density on the molecular sieves,and the maximum selectivity(87.7%)occurred with a density of 9.6×10^(−2)μmol m^(−2).展开更多
The composition and vertical profiles of low molecular-weight organic acids (LMWOAs) and the contribution of them to dissolved organic matter (DOM) in sediment porewaters in Bosten Lake, Xinjiang, China were inves...The composition and vertical profiles of low molecular-weight organic acids (LMWOAs) and the contribution of them to dissolved organic matter (DOM) in sediment porewaters in Bosten Lake, Xinjiang, China were investigated. The results showed that total concentration of LMWOAs was up to 94.5 μmol/L and their proportion in DOM was 5.6%, suggesting that LMWOAs were important chemical components in DOM in lake sediment porewaters. Among the seven LMWOAs, pyruvic and acetic acid had the highest concentrations with 26.30 and 8.31 μmol/L, accounting for 51.4% and 14.92% of LMWOAs, respectively. Trifluoroacetic and sorbic acid had the lowest concentrations, indicating that the compositions of LMWOAs in relative reducing environments were largely different from those reported in glacier, atmosphere and soils. The concentrations of lactic, acetic, formic, sorbic and oxalic acid decreased with increasing depth, probably relating to stronger microbial activities in the initial stage of early diagenesis. Trifluoroacetic acid was mainly anthropogenic with its concentration, showing a diusive trend from the surface to bottom sediments. The concentrations of lactic acid and nitrate generally showed a consistent profile. The increasing concentration of pyruvic acid in the vertical profile was just opposite to that of sulfate, revealing a significant negative relationship between them. Oxalic acid remained constant except for an obvious peak at 6 cm depth. The results indicated the diversities in sources and behaviors for various LMWOAs during early diagenesis in sediments.展开更多
Tartaric acid, oxalic acid, glucose, and fructose are highly important compounds. A comprehensive study of these substances is fascinating from a scientific perspective. They are key components found in wine, vegetabl...Tartaric acid, oxalic acid, glucose, and fructose are highly important compounds. A comprehensive study of these substances is fascinating from a scientific perspective. They are key components found in wine, vegetables, and fruits. Understanding the isotopic compositions in organic compounds is crucial for comprehending various biochemical processes and the nature of substances present in different natural products. Tartaric acid, oxalic acid, glucose, and fructose are widely distributed compounds, including in vegetables and fruits. Tartaric acid plays a significant role in determining the quality and taste properties of wine, while oxalic acid is also prevalent but holds great interest for further research, especially in terms of carbon isotopic composition. We can unveil the mechanisms of processes that were previously impossible to study. Glucose and fructose are the most common monosaccharides in the hexose group, and both are found in fruits, with sweeter fruits containing higher amounts of these substances. In addition to fruits, wheat, barley, rye, onions, garlic, lentils, peppers, dried fruits, beans, broccoli, cabbage, tomatoes, and other foods are also rich sources of fructose and glucose. To determine the mass fraction of the carbon-13 isotope in these compounds, it is important to study their changes during natural synthesis. These compounds can be modified with a carbon center. According to the existing isotopic analysis method, these compounds are converted into carbon oxide or dioxide [1]. At this point, the average carbon content in the given compound is determined, but information about isotope-modified centers is lost. Dilution may occur through the transfer of other carbon-containing organic compounds in the sample or by dilution with natural carbon or carbon dioxide during the transfer process. This article discusses the possibility of carbon-13 isotope propagation directly in these compounds, both completely modified and modified with individual carbon centers. The literature provides information on determining carbon-13 substance in organic compounds, both with a general approach and for individual compounds [2] [3].展开更多
A method has been developed for separation of 20 kinds of aromatic carboxylic acid using anion-exchange chromatography. A Dionex IonPac AS9-HC guard column (250mm×2mm) was used with a 9mmol/L sodium carbonate s...A method has been developed for separation of 20 kinds of aromatic carboxylic acid using anion-exchange chromatography. A Dionex IonPac AS9-HC guard column (250mm×2mm) was used with a 9mmol/L sodium carbonate solution containing 50% (v/v) acetonitrile as eluent. A set of retention time data has been obtained using a conductivity detector DS6. Furthermore, geometrical optimization and electrostatic potential calculation of 20 kinds of aromatic carboxylic acid have been performed at the HF/6-31G* level of theory. A number of statistically-based parameters derived from molecular surface electrostatic potential have been obtained. Linear relationship between retention time and structural parameters has been established by multiple regression method. The result shows that parameters derived from electrostatic potential Vs +, Vs -, П together with the dipole moment μ can be well used to express the quantitative structure-retention time of this kind of aromatic carboxylic acid. Good predictive capability has also been demonstrated. The result has provided a framework which further proves the general applicability of this electrostatic potential parameter set to a great extent,and with which the ion chromatographic adsorption mechanism can be investigated.展开更多
The interaction between dehydroeburicoic acid (DeEA), a triterpene purified from medicinal fungi and the major transport protein, human serum albumin (HSA), were systematically studied by fluorescence spectroscopy, sy...The interaction between dehydroeburicoic acid (DeEA), a triterpene purified from medicinal fungi and the major transport protein, human serum albumin (HSA), were systematically studied by fluorescence spectroscopy, synchronous fluorescence spectroscopy, three-dimensional fluorescence spectroscopy and molecular docking approach under simulated physiological conditions. The intrinsic fluorescence of HSA was quenched through the combination of static and dynamic quenching mechanism. DeEA cannot be stored and carried by HSA in the body at higher temperature. The hydrogen bonding, hydrophobic force and van der Waals force were major acting forces. The site II was the major binding site. The energy transfer could occur with high probability and the binding distance was 3.29 nm. The binding process slightly changed the conformation and microenvironment of HSA. The DeEA molecule entered the hydrophobic cleft of HSA and formed the hydrogen bonding with Glu-492 and Lys-545.展开更多
This study was conducted to speed up the process of improving the quality of lamb breeds in China,and to solve the problems that restrict the development of lamb breeds in China,such as low quality of lamb breeds,low ...This study was conducted to speed up the process of improving the quality of lamb breeds in China,and to solve the problems that restrict the development of lamb breeds in China,such as low quality of lamb breeds,low meat production rate,and poor meat quality.By studying molecular markers of fat content in sheep muscles,we searched for polymorphic loci related to fat content in sheep muscles on the ANGPTL4 gene.Among the 9 polymorphic loci retrieved,ANGPTL4 was found.Two polymorphic sites,C724 A and A601 G,were significantly associated with intramuscular fat in mutton.In summary,these two molecular markers can be used as a molecular marker reference when breeding high-quality meat or hair and meat using German Merino sheep breeds.展开更多
Besides control of the fungal plant pathogens, another interesting aspect observed when plants are treated with Trichoderma harzianum include effects such as complete and even stand of plants, improved seed germinatio...Besides control of the fungal plant pathogens, another interesting aspect observed when plants are treated with Trichoderma harzianum include effects such as complete and even stand of plants, improved seed germination, increases in plant height and overall enhanced plant growth. No research has yet been conducted to elucidate the mechanism by which these effects occur. Improved seed germination, in particular, suggest that Trichoderma harzianum produces a metabolite that may mimic the plant growth hormone gibberellic acid. The metabolite gliotoxin, produced by Trichoderma harzianum appear to be structurally most similar to gibberellic acid. In this study, common pharmacophore generation and molecular ligand docking simulations were used to evaluate the molecular similarity between gibberellic acid, specifically GA3, and gliotoxin. For the common pharmacophore evaluation, the structure of various gibberellic acids were used to construct a pharmacophore space to which gliotoxin was aligned, and during the molecular docking simulations the gibberellic acid receptor, GID1, served as ligand target for GA3 and gliotoxin. During the common pharmacophore evaluation, gliotoxin was successfully aligned to the common pharmacophore model constructed from various gibberellic acids. Furthermore, molecular docking simulations of gliotoxin and GA3 into the gibberellic acid receptor (GIDI) yielded docking scores of-10.78 kcal/mol for the GA3 molecule from Corina and a docking score of-10.17 kcal/mol for glioto^in. The docking scores suggest that gliotoxin may be able to competitively occupy the receptor space for gibberellic acid, and as such elicit the similar physiological responses observed in literature.展开更多
基金supported by the National Natural Science Foundation of China(82274313)Key R&D Program of Shaanxi Province(2023GHZD43).
文摘Boswellic acids is a general term for a series of pentacyclic triterpenoid compounds that are isolated from the oleogin resin of the Boswellia genus and serve as the main active ingredient.It exhibits a wide range of biological activities,such as anti-inflammatory,anti-cancer,antibacterial,antiviral,hepatoprotective,neuroprotective,anti-diabetic,and anti-thrombotic properties.As a result,it has gained significant recognition among practitioners of traditional Chinese and Indian medicine.These biological effects may be associated with multiple molecular targets and signal transduction pathways.However,the poor pharmacokinetic properties of the substance lead to lower bioavailability,which affects its effectiveness.To address this issue,scientists have proposed a number of strategies,such as solid dispersions,phytosome®technologies,and novel drug delivery systems.This article aims to provide a comprehensive overview for boswellic acids on the phytochemistry,molecular mechanisms,potential therapeutic applications,and strategies to improve bioavailability.
文摘Background:The compound Luteolin-7-rutinoside(L7R)is a flavone derivative of luteolin,predominantly identified in plant species belonging to the families Asteraceae.Conversely,Myristic acid is characterized by its structure as a 14-carbon,unsaturated fatty acid.In this investigation,we endeavor to elucidate the putative mechanisms underlying the therapeutic effects of Myristic Acid and Luteolin 7-rutinoside in the context of oral cancer treatment,employing network pharmacology coupled with molecular docking methodologies.Methods:The protein targets of Myristic Acid and Luteolin 7-rutinoside were identified through a search on the Swiss Target Database.Subsequently,a compound-target network was constructed using Cytoscape 3.9.1.Targets associated with OC were retrieved from the OMIM and GeneCards databases.The overlap between compound targets and OC-related targets was determined,and the resulting shared targets were subjected to protein-protein interaction(PPI)network analysis using the STRING database.Additionally,gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were conducted on the identified targets.Molecular docking were performed to investigate the interactions between the core target and the active compound.Results:The component target network comprises 103 nodes and 102 edges.Among the proteins in the protein-protein interaction(PPI)network,those with higher degrees are TNF,PPARG,and TP53.Analysis through Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathways indicates that the treatment of OC with Myristic Acid and Luteolin 7-rutinoside primarily involves the regulation of miRNA transcription and inflammatory response.The identified signaling pathways include Pathways in cancer,PPAR signaling pathway,EGFR signaling pathway,and TNF signaling pathway.Molecular docking studies reveal that Luteolin 7-rutinoside and Myristic acid exhibit higher affinity towards TNF,PPARG,TP53,and EGFR.Conclusion:This study reveals the potential molecular mechanism of Myristic Acid and Luteolin 7-rutinoside in the treatment of oral cancer,and provides a reference for subsequent basic research.
基金supported by Bolashak International Fellowships,Center for International Programs,Ministry of Education and Science,KazakhstanAP14869777 supported by the Ministry of Education and Science,KazakhstanResearch Projects BR10764991 and BR10765000 supported by the Ministry of Agriculture,Kazakhstan。
文摘This review updates the present status of the field of molecular markers and marker-assisted selection(MAS),using the example of drought tolerance in barley.The accuracy of selected quantitative trait loci(QTLs),candidate genes and suggested markers was assessed in the barley genome cv.Morex.Six common strategies are described for molecular marker development,candidate gene identification and verification,and their possible applications in MAS to improve the grain yield and yield components in barley under drought stress.These strategies are based on the following five principles:(1)Molecular markers are designated as genomic‘tags’,and their‘prediction’is strongly dependent on their distance from a candidate gene on genetic or physical maps;(2)plants react differently under favourable and stressful conditions or depending on their stage of development;(3)each candidate gene must be verified by confirming its expression in the relevant conditions,e.g.,drought;(4)the molecular marker identified must be validated for MAS for tolerance to drought stress and improved grain yield;and(5)the small number of molecular markers realized for MAS in breeding,from among the many studies targeting candidate genes,can be explained by the complex nature of drought stress,and multiple stress-responsive genes in each barley genotype that are expressed differentially depending on many other factors.
基金Supported by Ningxia Natural Science Foundation,No.2022AAC02039National Natural Science Foundation of China,No.81860894,82260879,81674096Ningxia Innovation Team of the Foundation and Clinical Researches of Diabetes and its Complications,No.NXKJT2019010.
文摘BACKGROUND Diabetic nephropathy(DN)stands as the most prevalent chronic microvascular complication of diabetes mellitus.Approximately 50%of DN patients progress to end-stage renal disease,posing a substantial health burden.AIM To employ network pharmacology and molecular docking methods to predict the mechanism by which glycyrrhetinic acid(GA)treats DN,subsequently validating these predictions through experimental means.METHODS The study initially identified GA targets using Pharm Mapper and the TCMSP database.Targets relevant to DN were obtained from the Genecards,OMIM,and TTD databases.The Venny database facilitated the acquisition of intersecting targets between GA and DN.The String database was used to construct a protein interaction network,while DAVID database was used to conducted Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis and Gene Ontology(GO)analysis.Molecular docking experiments were performed using Autodock software with selected proteins.Experimental validation was conducted using renal proximal tubular cells(HK-2)as the study subjects.A hyperglycemic environment was simulated using glucose solution,and the effect of GA on cell viability was assessed through the cell counting kit-8 method.Flow cytometry was employed to detect cell cycle and apoptosis,and protein immunoblot(western blot)was used to measure the expression of proteins of the phosphatidylinositol 3-kinase(PI3K)/protein kinase B(AKT)signaling pathway and insulin resistance pathway,including insulin receptor(INSR),PI3K,p-PI3K,AKT,p-AKT,and glycogen synthase kinase-3(GSK3).RESULTS A total of 186 intersecting targets between GA and DN were identified,which were associated with 144 KEGGrelated enrichment pathways,375 GO biological process entries,45 GO cellular component entries,and 112 GO cellular function entries.Molecular docking demonstrated strong binding of GA to mitogen-activated protein kinase(MAPK)-1,SRC,PIK3R1,HSP90AA1,CASPASE9,HARS,KRAS,and MAPK14.In vitro experiments revealed that GA inhibited HK-2 cell viability,induced cell cycle arrest at the G2/M phase,and reduced apoptosis with increasing drug concentration.Western blot analysis showed that GA differentially up-regulated GSK3 protein expression,up-regulated AKT/p-AKT expression,down-regulated INSR,AKT,p-AKT,PI3K,and p-PI3K protein expression,and reduced p-PI3K/PI3K levels under high glucose conditions.CONCLUSION GA may protect renal intrinsic cells by modulating the PI3K/AKT signaling pathway,thereby inhibiting HK-2 cell viability,reducing HK-2 cell apoptosis,and inducing cell cycle arrest at the G0/G1 phase.
文摘Cornelian cherry is used in the food and pharmaceutical industry as an ornament, in traditional medicine, and in the manufacture of household items. It is widely used in medicine for the prevention and treatment of many diseases. Therefore, it is important to research the chemical composition of these species. In the article, based on our research, the analysis of the quantitative calculation of flavonoids and amino acids of the fruits of the “Elegant” and “Svetlyachok” cherry varieties was carried out. It was found that the amount of amino acids in the fruits of Cornus mas L., introduced in Uzbekistan, is higher in the variety “Svetlyachok” 2.643235 mg/g. In “Elegant” variety it was 1.794235 mg/g. The amount of 4 different flavonoids in the fruit was also determined. It has been established that the Elegant variety has a high concentration of lutein and rutin, and the svetlyachok has a high concentration of apigenin and quercetin.
文摘A new chemical hypothesis based on the differential temperature model (DTM) for estimation of molecular masses of some strong acids (H2SO4, HNO3 and HCl) in solutions have previously been propounded and tested theoretically and analytically by the author. The results were published in the Bulletin of Pure and Applied Sciences–Chemistry in 2012. The changes in temperature following various dilutions of the acids were found to be proportional to their molecular properties. The new chemical hypothesis and model is hereby tested on H3PO4 and HBF4 and their exact molecular masses have been evaluated analytically and theoretically. The validity of the hypothesis and the model is hereby presented for chemical proof and adoption to theory by chemists.
文摘Through simplifying the complicated skeleton of the natural product gambogic acid, two series derivatives of chromone and xanthone were synthesized and examined for their antitumor activities against several cancer cells in vitro by MTT method. The results showed that appropriate introduction of prenyl group to the small molecular compounds could elevate their antitumor activities. The structure–activities relationship of synthesized compounds certified that the bridgecore in gambogic acid was very important for keeping its antitumor activities.
基金Supported by the Project of Department of Science and Technology of Jilin Province,China(No.20070424)
文摘The binding of drugs with human serum albumin(HSA) is a crucial factor influencing the distribution and bioactivity of drugs in the body.To understand the action mechanisms between gallic acid(GA,3,4,5-trihydroxybenzoic acid) and HSA,the binding of GA with HSA was investigated by a combined experimental and computational approach.The fluorescence properties of HSA and the binding parameters of GA collectively indicate that the binding is characterized by static quenching mechanism at one high affinity binding site.According to the estimated molecular distance between the donor(HSA) and the acceptor(GA),the binding is related to the fluorescence resonance energy transfer.As indicated by the thermodynamic parameters,hydrophobic interaction plays a major role in the GA-HSA complex.Further,the experimental results reveal that GA is bound in the large hydrophobic cavity of subdomain IIA in the site I of HSA,which is well approved by molecular docking.
基金Supported in part by the National Research Initiative of the USDA Cooperative State Research,Education and Extension Service,grant number 2004–35204-14654Oregon State University Experiment Station Hatch fund,Oregon State University Animal Health Fund.
文摘Transgenerational effects of certain nutrients such as essential fatty acids are gaining increased attention in the field of human medicine and animal sciences as a new tool to improve health and animal performance during perinatal life.Omega-3(n-3)and omega-6(n-6)fatty acids are denoted by the position of the first double bond from methyl end of the hydrocarbon chain.Alpha-linolenic acid(18:3 n-3)and linoleic acid(18:2 n-6)are essential n-3 and n-6 fatty acids and cannot be synthesized by the vertebrates including chickens.Alpha-linolenic acid and linoleic acid are the parent fatty acids of long chain(>20–22C)n-3 and n-6 polyunsaturated fatty acids(PUFA)such as eicosapentaenoic acid(20:5 n-3,EPA),docosapentaenoic acid(22:5 n-3/or 22:5 n-6,DPA),docosahexaenoic acid(22:6 n-3,DHA)and arachidonic acid(20:4 n-6).As components of cell membrane phospholipids,PUFA serves as precursors of eicosa-noids,act as ligands for membrane receptors and transcription factors that regulate gene expression and are pivotal for normal chick growth and development.Considering the role of egg lipids as the sole source of essential fatty acids to the hatchling,dietary deficiencies or inadequate in ovo supply may have repercussions in tissue PUFA incorpora-tion,lipid metabolism,chick growth and development during pre and early post-hatch period.This review focus on studies showing how maternal dietary n-3 or n-6 fatty acids can lead to remodeling of long chain n-3 and n-6 PUFA in the hatching egg and progeny chick tissue phospholipid molecular species and its impact on chick growth and PUFA metabolism during early life.
基金The Higher Education Commission(HEC)funded this work under“Transcriptomics Based Understanding of Cercospora Leaf Spot Resistance in Mungbean and Disease Management through Nanotechnology,”Project No.7425.
文摘We developed a molecular marker for MAS of mungbean resistant varieties against CLS from the consensus sequence(MB-CLsRG)of identified RGAs(MB-ClsRCaG1 and MB-ClsRCaG2).The MB-CLsRG sequence-specific primer pair was used to screen Cercospora leaf spot(CLS)resistant varieties of mungbean in genomic analysis that showed congruency with phenotypic screening.Validation of molecular marker linkage with CLS resistance was performed using rtPCR in transcriptomic analysis.The sequenced PCR products showed 100%homology with MB-CLsRG sequence and putative disease resistance proteins that confirmed the linkage of molecular marker with CLS resistance in mungbean.The antifungal potential of MB-CLsRG gene encoding protein was assessed.The MB-CLsRG gene sequence was cloned in the E.coli expression vector for recombinant protein production.The recombinant protein was then investigated for its in vitro antifungal potential against Cercospora canescens.The in vitro investigation showed strong antifungal activity of recombinant protein as it restricted the growth of fungal mycelial mass.The results validated the linkage of developed marker with CLS-resistant mungbean varieties;therefore,it can be used to screen resistant varieties from a large population in MAS.Moreover,the recombinant protein of the MB-CLsRG gene sequence revealed antifungal potential,which proved the gene sequence could be suitable to use in transgenic plants technology to develop fungal-resistant transgenic crops.
基金supported by the National Natural Science Foundation of China(22125802 and 22078010)Beijing Natural Science Foundation(2222017)Big Science Project from BUCT(XK180301).
文摘Nervonic acid is the world’s first and only potent substance that can repair damaged nerve fibers and promote nerve cell regeneration with high nutritional value.The wide variety of fatty acids in plant oils and fats with similar structures makes the large-scale separation and purification of high-purity nervonic acid very difficult.A new combined process of molecular distillation,urea inclusion and solvent crystallization was established to prepare high-purity nervonic acid with the mixed fatty acids obtained after saponification and acidification of Acer truncatum Bunge oil as raw materials.First,according to the difference in the mean free path of fatty acids,molecular distillation was used to separate and remove C16 saturated fatty acid of palmitic acid and four C18-C20 fatty acids of stearic,oleic,linoleic,and linolenic acids.The content of C16-C20 fatty acids decreased from 72.92% to 19.22% after two-stage molecular distillation processes,in which the contents of saturated fatty acid of palmitic acid decreased to about 0.5%.Then,according to the difference in carbon chain length and saturation of fatty acid,the contents of C22-C24 saturated fatty acids of tetracosanoic and docosanoic acids decreased to 0.21% and 0.07% by urea inclusion with urea/free fatty acid preparation by saponification(SPOMFs)ratio as 0.6.In addition,all saturated fatty acids were basically separated.Finally,according to the difference in the solubility of fatty acids in solvents,the C18-C20 unsaturated fatty acids of oleic,linoleic,and linolenic acids and C22 unsaturated fatty acid of erucic acid were removed by solvent crystallization.The content of C18-C20 unsaturated fatty acids decreased to less than 5% with pentanol as the solvent after the first stage solvent crystallization.The content of erucic acid decreased to 3.47% with anhydrous ethanol as the solvent after the second to fifth stage solvent crystallization.The combined process of molecular distillation,urea inclusion and low temperature crystallization innovatively adopted an efficient,simple and easy-toindustrial solvent crystallization method to separate erucic and nervonic acids,obtaining nervonic acid with purity of 96.53% and final yield of 47.99%.
基金Graduate Innovation Project of Qinghai University for Nationalities(2021XJXS12)Graduate Innovation Project of Qinghai University for Nationalities(12M2021018).
文摘The activation effect of boric acid as an activator is good,and we investigate the best activation conditions for the boric acid impregnation method.To represent the structural characteristics and adsorption performance of the Stellera Chamaejasme based carbon molecular sieves,we use Brunner-Emmet-Teller(BET)measurements,scan-ning electron microscope(SEM),Raman spectra(Raman),X-ray diffraction(XRD),and adsorption property measurement.When the loading ratio was 0.68:1,the specific surface area was 532.21 m^(2)/g,the total pore volume was 0.24 cm 3/g,the average pore size was 1.81 nm,the adsorption value of methylene blue was 145.28 mg/g,and the adsorption value of iodine was 713.33 mg/g,the results showed that boric acid had better activation effect.The carbon molecular sieves made from Stellera Chamaejasme and activated with boric acid produce two peaks on the aperture distribution graph that are densely distributed in the micropore range.This indicates that boric acid’s pore-forming tendency is primarily micropore.
基金The authors gratefully acknowledge the financial support of Science Foundation of China University of Petroleum,Beijing(Grant No.KYJJ2012-03-03).
文摘To improve oil quality,ZSM-22/SAPO-11 composite molecular sieves were synthesized by adding ZSM-22 into a synthetic gel of SAPO-11 for n-decane hydroisomerization.The mass ratios of ZSM-22/(ZSM-22+SAPO-11)in the composite molecular sieves were optimized and the optimal ZSM-22/SAPO-11 composite(ZS-9)was obtained.The electrostatic repulsions between the ZSM-22 precursors and the SAPO-11 crystalline nuclei produced small ZSM-22 and SAPO-11 crystallites in ZS-9,which increased the specific surface area and mesopore volume and thereby exposed more acid sites.In comparison with conventional SAPO-11,ZSM-22 and their mechanical mixture,ZS-9 with smaller crystallites and the optimal medium and strong Brønsted acid centers(MSBAC)content displayed a higher yield of branched C_(10) isomers(81.6%),lower cracking selectivity(11.9%)and excellent stability.The correlation between the i-C_(10) selectivity and the MSBAC density of molecular sieves indicated that the selectivity for branched C_(10) isomers first increased and then decreased with increasing MSBAC density on the molecular sieves,and the maximum selectivity(87.7%)occurred with a density of 9.6×10^(−2)μmol m^(−2).
基金supported by the National Basic Research Program (973) of China (No. 2008CB418200)the National Natural Science Foundation of China (No.U0833603, 40632011, 40873080)
文摘The composition and vertical profiles of low molecular-weight organic acids (LMWOAs) and the contribution of them to dissolved organic matter (DOM) in sediment porewaters in Bosten Lake, Xinjiang, China were investigated. The results showed that total concentration of LMWOAs was up to 94.5 μmol/L and their proportion in DOM was 5.6%, suggesting that LMWOAs were important chemical components in DOM in lake sediment porewaters. Among the seven LMWOAs, pyruvic and acetic acid had the highest concentrations with 26.30 and 8.31 μmol/L, accounting for 51.4% and 14.92% of LMWOAs, respectively. Trifluoroacetic and sorbic acid had the lowest concentrations, indicating that the compositions of LMWOAs in relative reducing environments were largely different from those reported in glacier, atmosphere and soils. The concentrations of lactic, acetic, formic, sorbic and oxalic acid decreased with increasing depth, probably relating to stronger microbial activities in the initial stage of early diagenesis. Trifluoroacetic acid was mainly anthropogenic with its concentration, showing a diusive trend from the surface to bottom sediments. The concentrations of lactic acid and nitrate generally showed a consistent profile. The increasing concentration of pyruvic acid in the vertical profile was just opposite to that of sulfate, revealing a significant negative relationship between them. Oxalic acid remained constant except for an obvious peak at 6 cm depth. The results indicated the diversities in sources and behaviors for various LMWOAs during early diagenesis in sediments.
文摘Tartaric acid, oxalic acid, glucose, and fructose are highly important compounds. A comprehensive study of these substances is fascinating from a scientific perspective. They are key components found in wine, vegetables, and fruits. Understanding the isotopic compositions in organic compounds is crucial for comprehending various biochemical processes and the nature of substances present in different natural products. Tartaric acid, oxalic acid, glucose, and fructose are widely distributed compounds, including in vegetables and fruits. Tartaric acid plays a significant role in determining the quality and taste properties of wine, while oxalic acid is also prevalent but holds great interest for further research, especially in terms of carbon isotopic composition. We can unveil the mechanisms of processes that were previously impossible to study. Glucose and fructose are the most common monosaccharides in the hexose group, and both are found in fruits, with sweeter fruits containing higher amounts of these substances. In addition to fruits, wheat, barley, rye, onions, garlic, lentils, peppers, dried fruits, beans, broccoli, cabbage, tomatoes, and other foods are also rich sources of fructose and glucose. To determine the mass fraction of the carbon-13 isotope in these compounds, it is important to study their changes during natural synthesis. These compounds can be modified with a carbon center. According to the existing isotopic analysis method, these compounds are converted into carbon oxide or dioxide [1]. At this point, the average carbon content in the given compound is determined, but information about isotope-modified centers is lost. Dilution may occur through the transfer of other carbon-containing organic compounds in the sample or by dilution with natural carbon or carbon dioxide during the transfer process. This article discusses the possibility of carbon-13 isotope propagation directly in these compounds, both completely modified and modified with individual carbon centers. The literature provides information on determining carbon-13 substance in organic compounds, both with a general approach and for individual compounds [2] [3].
基金Supported by the Project of Analysis and Detection of Zhejiang Province in 2009 (No. 2009F7044)
文摘A method has been developed for separation of 20 kinds of aromatic carboxylic acid using anion-exchange chromatography. A Dionex IonPac AS9-HC guard column (250mm×2mm) was used with a 9mmol/L sodium carbonate solution containing 50% (v/v) acetonitrile as eluent. A set of retention time data has been obtained using a conductivity detector DS6. Furthermore, geometrical optimization and electrostatic potential calculation of 20 kinds of aromatic carboxylic acid have been performed at the HF/6-31G* level of theory. A number of statistically-based parameters derived from molecular surface electrostatic potential have been obtained. Linear relationship between retention time and structural parameters has been established by multiple regression method. The result shows that parameters derived from electrostatic potential Vs +, Vs -, П together with the dipole moment μ can be well used to express the quantitative structure-retention time of this kind of aromatic carboxylic acid. Good predictive capability has also been demonstrated. The result has provided a framework which further proves the general applicability of this electrostatic potential parameter set to a great extent,and with which the ion chromatographic adsorption mechanism can be investigated.
文摘The interaction between dehydroeburicoic acid (DeEA), a triterpene purified from medicinal fungi and the major transport protein, human serum albumin (HSA), were systematically studied by fluorescence spectroscopy, synchronous fluorescence spectroscopy, three-dimensional fluorescence spectroscopy and molecular docking approach under simulated physiological conditions. The intrinsic fluorescence of HSA was quenched through the combination of static and dynamic quenching mechanism. DeEA cannot be stored and carried by HSA in the body at higher temperature. The hydrogen bonding, hydrophobic force and van der Waals force were major acting forces. The site II was the major binding site. The energy transfer could occur with high probability and the binding distance was 3.29 nm. The binding process slightly changed the conformation and microenvironment of HSA. The DeEA molecule entered the hydrophobic cleft of HSA and formed the hydrogen bonding with Glu-492 and Lys-545.
文摘This study was conducted to speed up the process of improving the quality of lamb breeds in China,and to solve the problems that restrict the development of lamb breeds in China,such as low quality of lamb breeds,low meat production rate,and poor meat quality.By studying molecular markers of fat content in sheep muscles,we searched for polymorphic loci related to fat content in sheep muscles on the ANGPTL4 gene.Among the 9 polymorphic loci retrieved,ANGPTL4 was found.Two polymorphic sites,C724 A and A601 G,were significantly associated with intramuscular fat in mutton.In summary,these two molecular markers can be used as a molecular marker reference when breeding high-quality meat or hair and meat using German Merino sheep breeds.
文摘Besides control of the fungal plant pathogens, another interesting aspect observed when plants are treated with Trichoderma harzianum include effects such as complete and even stand of plants, improved seed germination, increases in plant height and overall enhanced plant growth. No research has yet been conducted to elucidate the mechanism by which these effects occur. Improved seed germination, in particular, suggest that Trichoderma harzianum produces a metabolite that may mimic the plant growth hormone gibberellic acid. The metabolite gliotoxin, produced by Trichoderma harzianum appear to be structurally most similar to gibberellic acid. In this study, common pharmacophore generation and molecular ligand docking simulations were used to evaluate the molecular similarity between gibberellic acid, specifically GA3, and gliotoxin. For the common pharmacophore evaluation, the structure of various gibberellic acids were used to construct a pharmacophore space to which gliotoxin was aligned, and during the molecular docking simulations the gibberellic acid receptor, GID1, served as ligand target for GA3 and gliotoxin. During the common pharmacophore evaluation, gliotoxin was successfully aligned to the common pharmacophore model constructed from various gibberellic acids. Furthermore, molecular docking simulations of gliotoxin and GA3 into the gibberellic acid receptor (GIDI) yielded docking scores of-10.78 kcal/mol for the GA3 molecule from Corina and a docking score of-10.17 kcal/mol for glioto^in. The docking scores suggest that gliotoxin may be able to competitively occupy the receptor space for gibberellic acid, and as such elicit the similar physiological responses observed in literature.