Integrative analysis of bone-formation associated genes and immune cell infiltration in osteoporosis, and the prediction of active ingredients in targeted traditional Chinese medicine

Objective To explore the differential expression and mechanisms of bone formation-related genes in osteoporosis(OP)leveraging bioinformatics and machine learning methodologies;and to predict the active ingredients of targeted traditional Chinese medicine(TCM)herbs.Methods The Gene Expression Omnibus(GEO)and GeneCards databases were employed to conduct a comprehensive screening of genes and disease-associated loci pertinent to the pathogenesis of OP.The R package was utilized as the analytical tool for the identification of differentially expressed genes.Least absolute shrinkage and selection operator(LASSO)logis-tic regression analysis and support vector machine-recursive feature elimination(SVM-RFE)algorithm were employed in defining the genetic signature specific to OP.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses for the selected pivotal genes were conducted.The cell-type identification by estimating rela-tive subsets of RNA transcripts(CIBERSORT)algorithm was leveraged to examine the infiltra-tion patterns of immune cells;with Spearman’s rank correlation analysis utilized to assess the relationship between the expression levels of the genes and the presence of immune cells.Coremine Medical Database was used to screen out potential TCM herbs for the treatment of OP.Comparative Toxicogenomics Database(CTD)was employed for forecasting the TCM ac-tive ingredients targeting the key genes.AutoDock Vina 1.2.2 and GROMACS 2020 softwares were employed to conclude analysis results;facilitating the exploration of binding affinity and conformational dynamics between the TCM active ingredients and their biological targets.Results Ten genes were identified by intersecting the results from the GEO and GeneCards databases.Through the application of LASSO regression and SVM-RFE algorithm;four piv-otal genes were selected:coat protein(CP);kallikrein 3(KLK3);polymeraseγ(POLG);and transient receptor potential vanilloid 4(TRPV4).GO and KEGG pathway enrichment analy-ses revealed that these trait genes were predominantly engaged in the regulation of defense response activation;maintenance of cellular metal ion balance;and the production of chemokine ligand 5.These genes were notably associated with signaling pathways such as ferroptosis;porphyrin metabolism;and base excision repair.Immune infiltration analysis showed that key genes were highly correlated with immune cells.Macrophage M0;M1;M2;and resting dendritic cell were significantly different between groups;and there were signifi-cant differences between different groups(P<0.05).The interaction counts of resveratrol;curcumin;and quercetin with KLK3 were 7;3;and 2;respectively.It shows that the interac-tions of resveratrol;curcumin;and quercetin with KLK3 were substantial.Molecular docking and molecular dynamics simulations further confirmed the robust binding affinity of these bioactive compounds to the target genes.Conclusion Pivotal genes including CP;KLK3;POLG;and TRPV4;exhibited commendable significant prognostic value;and played a crucial role in the diagnostic assessment of OP.Resveratrol;curcumin;and quercetin;natural compounds found in TCM;showed promise in their potential to effectively modulate the bone-forming gene KLK3.This study provides a sci-entific basis for the interpretation of the pathogenesis of OP and the development of clinical drugs.

Constitution identification model in traditional Chinese medicine based on multiple features

Objective To construct a precise model for identifying traditional Chinese medicine(TCM)constitutions;thereby offering optimized guidance for clinical diagnosis and treatment plan-ning;and ultimately enhancing medical efficiency and treatment outcomes.Methods First;TCM full-body inspection data acquisition equipment was employed to col-lect full-body standing images of healthy people;from which the constitutions were labelled and defined in accordance with the Constitution in Chinese Medicine Questionnaire(CCMQ);and a dataset encompassing labelled constitutions was constructed.Second;heat-suppres-sion valve(HSV)color space and improved local binary patterns(LBP)algorithm were lever-aged for the extraction of features such as facial complexion and body shape.In addition;a dual-branch deep network was employed to collect deep features from the full-body standing images.Last;the random forest(RF)algorithm was utilized to learn the extracted multifea-tures;which were subsequently employed to establish a TCM constitution identification mod-el.Accuracy;precision;and F1 score were the three measures selected to assess the perfor-mance of the model.Results It was found that the accuracy;precision;and F1 score of the proposed model based on multifeatures for identifying TCM constitutions were 0.842;0.868;and 0.790;respectively.In comparison with the identification models that encompass a single feature;either a single facial complexion feature;a body shape feature;or deep features;the accuracy of the model that incorporating all the aforementioned features was elevated by 0.105;0.105;and 0.079;the precision increased by 0.164;0.164;and 0.211;and the F1 score rose by 0.071;0.071;and 0.084;respectively.Conclusion The research findings affirmed the viability of the proposed model;which incor-porated multifeatures;including the facial complexion feature;the body shape feature;and the deep feature.In addition;by employing the proposed model;the objectification and intel-ligence of identifying constitutions in TCM practices could be optimized.

Computational investigation on the molecular structure and chemical reactivity of a traditional Chinese medicine extract MK-1 molecule

MK-1 molecule(C_(16)H_(16)O_(2)),the simplest structure of vitamin K(VK)compound family,is an extract from traditional Chinese medicine Cymbopogon distans(Nees ex Steud.)Wats(Chinese name YunXiangCao),which has attracted a great deal of attention in recent years due to its antiasthmatic,antitussives and expectorant effects.To investigate the molecular structure and chemical reactivity of MK-1 molecule,computational investigations on six conformational minima structures were carried out at the MP2/6-311++G(2d,2p)level of theory.Several local reactivity descriptors including condensed Fukui function,average local ionization energy,and molecular electrostatic potential on each individual atom were determined to predict the intrinsic reactivity of MK-1 molecule.

Matching traditional Chinese medicine and western medicine-based research:Advanced nutraceutical development for proactive gastric cancer prevention

Gastric cancer(GC),the third leading cause of cancer-related death globally,is complex and heterogeneous.This review explores multidisciplinary investigations of traditional Chinese medicine(TCM)combined with Western medical practices,emphasizing the development of nutraceuticals for cancer prevention.Using advanced analytical chemistry and food chemistry techniques,this study investigated how TCM components may be optimized for nutraceutical development.Focusing on molecular interactions with GC pathways,particularly the NF-κB,PI3K/Akt,and Wnt/β-catenin pathways,we examined the effects of TCM polyherbal formulas,extracts,and isolated compounds.These agents modulate apoptosis and cellular proliferation,underscoring their potential in preventive strategies.The convergence of nutraceutical and medicine food homology studies highlights a significant shift towards integrating TCM-derived compounds in a preventive health framework.This approach aims not only to enhance efficacy and reduce side effects but also to champion a preventive paradigm using personalized medicine to advance proactive health maintenance and disease prevention.The combination of TCM and western medical practices offers promising avenues for future research and practical applications in GC prevention.

Study on prescription medication mode and mechanism of traditional Chinese medicine in the treatment of noncritical COVID-19 based on data mining

Background:As of 2023,coronavirus disease 2019(COVID-19)is still spreading globally.Therefore,we aim to integrate non-critical COVID-19 high-frequency and high-targeting Chinese medicines to provide a reference for clinical prescriptions to improve COVID-19-related symptoms.Materials and methods:The information on non-critical COVID-19 high-frequency Chinese medicines in the diagnosis and treatment of COVID-19 was obtained by the TCM inheritance support platform.Using network pharmacology and molecular docking technology,high-targeting Chinese medicines with good docking activity with COVID-19 receptors angiotensin-converting enzyme-II(ACE2),3CLpro and tyrosine-protein kinase receptor UFO(AXL)were obtained.A new prescription for non-critical COVID-19 was established by integrating high-frequency and high-targeting Chinese medicines.Rats with acute lung injury induced by lipopolysaccharide were used as the experimental model.The histopathological changes in the lungs of rats in each group were observed by hematoxylin-eosin staining.The lung coefficient of rats was measured.The levels of IL-6,TNF-α,and IL-1βin serum were detected by enzyme-linked immunosorbent assay.The mRNA and protein levels of ACE2 and AXL in lung tissue were detected by real-time quantitative polymerase chain reaction and western blot.Results:Through data mining,it was found that there were 39 high-frequency traditional Chinese medicines for non-critical COVID-19 in the diagnosis and treatment guidelines.According to network pharmacology and molecular docking,30 highly targeted traditional Chinese drugs for COVID-19 were found.The new prescriptions for non-critical COVID-19 were comprehensively obtained,including Glycyrrhizae Radix,Ephedra Herba,Amygdalus Communis Vas,Gypsum Fibrosum,Descurainiae Semen,Atractylodes Lancea,Scutellariae Radix,Amomum Tsao-Ko Crevostet,Forsythiae Fructus,Pogostemon cablin,Magnolia Officinalis.Compared with the LPS-induced lung injury model group,the medium dose of the new prescription group had significantly alleviated pathological changes in lung tissue,decreased lung coefficient,decreased contents of IL-6,TNF-αand IL-1β,and increased mRNA and protein expression of ACE2 and AXL(P<0.05).Conclusion:Based on data mining,network pharmacology and molecular docking technology,the new prescription for non-critical COVID-19 established by this method has an anti-inflammatory effect on rats with acute lung injury induced by lipopolysaccharide and can provide a reference for clinicians to alleviate the symptoms related to non-critical COVID-19.

Clinical distribution and molecular profiling on postoperative colorectal cancer patients with different traditional Chinese medicine syndromes

Background:Traditional Chinese medicine(TCM)syndrome,also named syndrome,are comprehensive and integral analyses of clinical information which helps to guide different individualized treatment prescriptions.Methods:Thirty healthy controls and 80 colorectal cancer(CRC)patients(including 33 Spleen Qi Deficiency syndrome,23 Dampness Heat syndrome,17 Blood Stasis syndrome and 7 other syndrome)were enrolled into this study.Human mRNAs were extracted from peripheral blood mononuclear cells.The gene expression for CRC patients with different TCM syndrome was determined by microarray and qRT-PCR.Results:Spleen Qi Deficiency,Dampness Heat and Blood Stasis were the most common syndromes in CRC patients.There is a significant difference was found in mRNA expression levels(especially for PIK3CA,STAT3,SOX9 and KDM5C)among Spleen Qi Deficiency,Dampness Heat and Blood Stasis syndrome groups.The higher mRNA levels of JNK1,TP53,MLH1,MSH6,PMS2,SOCS3,TCF7L2,FAM123B,PSAP,FBXW7,SALL4 and the lower expression of inflammatory cytokine IL-6 were found in Spleen Qi Deficiency group but not other syndrome types.The higher mRNA levels of KRAS,MUC16,EGFR,GRASP65,PIK3CA,MAPK7,CD24,STAT3,SLC11A1,Bcl-2,TXNDC17 and some inflammatory cytokines(IL-6,IL-23,TNF-a,CXCR4)were found in Dampness Heat group but not other syndrome types.Blood Stasis syndrome showed higher expression of SOX9,MLH1,MSH6,KDM5C,PCDH11X,PSAP and SALL4,and lower mRNA levels of PIK3CA,CD24,STAT3,CXCR4,TXNDC17 and TP53.The CRC patients with Dampness Heat syndrome might have a poor prognosis than other syndrome types.Conclusion:The identification of syndrome conditions had different impacts on CRC prognosis,and which might be related with different mRNA expression levels.Some oncogenes and pro-inflammatory cytokines were highly expressed in Dampness Heat group but not other syndrome types,suggesting that the CRC patients with Dampness Heat syndrome might have a poor prognosis.Our results prelimitarily uncovered the molecular basis of syndrome differences in CRC prognosis,a better understanding for TCM treatment of CRC.

Combined effect of Traditional Chinese Medicine decoction and low-molecular-weight heparin calcium on the postoperative deep venous thrombosis in patients with lower limb fracture

OBJECTIVE: To investigate the combined effect of Traditional Chinese Medicine(TCM) decoction and low-molecular-weight heparin calcium on deep vein thrombosis(DVT) induced by surgery in patients with lower limb fracture.METHODS: Totally 86 hospitalized patients with DVT after surgery of lower limb fracture between September 2012 and January 2015 were recruited and randomly divided into control group and observation group, 43 cases in each group. The patients in the control group were treated with subcutaneous injection of low-molecular-weight heparin calcium, and those in the observation group were additionally given Danshen Injection and TCM decoction. The differences between two groups in occurrence rate, medication time, therapeutic effects,recurrence rate of thrombosis, activated partial thromboplastin time(APTT), and prothrombin time(PT) were compared.RESULTS: The occurrence rate of DVT in observation group(4.65%, 2/43) was lower than that in control group(27.91%,12/43)(P<0.05). The medication time of observation group was(6.15±2.94) d, shorter than(9.76±3.12) d in the control group(P<0.05). In observation group, 2 cases of DVT were cured(2/2); in the control group, 9 cases presented therapeutic effects and the total effective rate was 75.00%(9/12). The improvement of APTT and PT in the observation group was better than that in the control group(P<0.05).CONCLUSION: Integrative TCM decoction plus low-molecularweight heparin calcium is superior to applicaton of low-molecularweight heparin calcium alone in reducing and treating DVT in the postoperative patients with lower limb fracture.

General Situation of Traditional Chinese Medicine Identification Methods

Traditional Chinese medicines are the material basis for the treatment of diseases under theoretical direction, as well as the raw materials of traditional Chinese medicine decoction pieces and Chinese patent medicines. The quality of traditional Chinese medicine directly influences clinical efficacy. Therefore, the identification of traditional Chinese medicine is the responsibility of medicinal workers. The identification method develops from observation, tasting, smelling and listening to firing method and testing with water, and the construction of fingerprints of traditional Chinese medicines and molecular biological techniques. The development and evolution of traditional Chinese medicine identification methods was reviewed in this paper.

Analysis on the traditional Chinese medicine syndromes and Six-Meridian Pattern Identification of coronavirus disease 2019

Zhongjing Zhang’s Shang Han Lun(Treatise on Cold-induced Diseases,an ancient Chinese medical book written by Zhongjing Zhang in the Eastern Han Dynasty)was pioneering to conduct the Six-Meridian Pattern Identification,which provided later generations with a theoretical basis for the treatment of Exogenous Febrile Diseases.The coronavirus disease 2019 belongs to the category of“Pestilence”(the general term for virulent infectious epidemic diseases)in“Febrile Diseases”(the general term for acute externally contracted diseases caused by Warm Pathogens,with fever as the chief manifestation,also known as Warm Diseases)and the treatment of coronavirus disease 2019 is mostly based on the Triple Energizer Pattern Identification(the a categorization of Pattern Identification according to the theory of the Triple Energizer)or Defense,Qi,Nutrient and Blood Pattern Identification(the categorization of Febrile Diseases Pattern Identification according to the theory of Defense,Qi,Nutrient and Blood which indicates the stages of the clinical course with corresponding pathological changes).Although the theory of Cold-induced Diseases(the condition caused by Cold,manifested as chills and fever,absence of sweating,headache and floating-tense pulse)and the theory of Febrile Disease seem to be entirely distinct with each other,Zhongjing Zhang’s theory contained Triple Energizer Pattern Identification or Defense,Qi,Nutrient and Blood Pattern Identification,and Triple Energizer Pattern Identification or Defense Qi,Nutrient and Blood Pattern Identification also contained Zhongjing Zhang’s Six-Meridian Pattern Identification(the categorization of Pattern Identification according to the theory of the Six Meridians,applied to the diagnosis of acute Febrile Diseases at different stages,and also useful for the Pattern Identification of other diseases).The basic principles and therapeutic methods of Cold-induced Diseases and Febrile Diseases are intertwined.Therefore,this paper will combine the two theories to analyze the traditional Chinese medicine syndromes of coronavirus disease 2019,and try to use Six-Meridian Pattern Identification to guide the treatment of this disease.

Network pharmacology combined with molecular docking revealed the potential targets of Coridius chinensis in prostate cancer treatment

BACKGROUND Prostate cancer(PCa)has high morbidity and mortality rates in elderly men.With a history of thousands of years,traditional Chinese medicine derived from insects could be an important source for developing cancer-targeted drugs to prevent tumorigenesis,enhance therapeutic effects,and reduce the risk of recurrence and metastasis.Multiple studies have shown that Coridius chinensis(Cc)has anticancer effects.AIM To elucidate the mechanism of action of Cc against PCa via network pharma-cology and molecular docking.METHODS Potential targets for Cc and PCa were predicted using ChemDraw 19.0 software,the PharmMapper database and the GeneCards database.Then,the STRING database was used to construct the protein–protein interaction network.Gene Ontology(GO),Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment and molecular docking analyses were subsequently conducted to identify the key targets,active ingredients and pathways involved.RESULTS GO and KEGG analyses indicated that the PI3K-Akt signalling pathway was the critical pathway(P value<1.0×10-8).Multiple targeting ingredients that can affect multiple pathways in PCa have been identified in Cc.Seven active compounds(asponguanosines A,asponguanine B,asponguanine C,aspong-pyrazine A,N-acetyldopamine,aspongadenine B and aspongpyrazine B)were selected for molecular docking with 9 potential targets,and the results revealed that aspongpyrazine A and asponguanosine A are the main components by which Cc affects PCa(affinity<-5 kcal/mol,hydrogen bonding),but more studies are needed.CONCLUSION We used network pharmacology to predict the bioactive components and important targets of Cc for the treatment of PCa,supporting the development of Cc as a natural anticancer agent.

Exploring the molecular mechanism of Suoquan pill in the treatment of diabetic kidney disease based on network pharmacology,molecular docking,in vitro experiment

Background:Diabetic kidney disease(DKD)is a microvascular complication of diabetes mellitus and is the main cause of end-stage renal failure.Suoquan pills(SQP)has a variety of pharmacological activities and multiple therapeutic effects,and it is used clinically as a basic formula for the treatment of DKD.Methods:Public databases were used to identify SQP compounds and the potential targets of SQP and DKD.A drug-component-therapeutic target network was constructed.Protein-protein interaction network analysis,Gene Ontology functional analysis,and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were used to analyse the potential molecular mechanisms of SQP based on common targets of drugs and diseases.Molecular docking simulations were conducted to confirm the binding abity of the core compounds to key targets.The efficacy and predicted molecular mechanisms of SQP were validated using cell counting kit-8 assay,flow cytometry,and western blotting with HK-2 cells as a model.Results:Network pharmacology analysis showed that 26 compounds and 207 potential targets of SQP were involved in the treatment of DKD;boldine,denudatin B,pinocembrin,kaempferoid,and quercetin were considered core compounds,and epidermal growth factor receptor(EGFR)and proto-oncogene,non-receptor tyrosine kinase(SRC)were considered key targets.Gene Ontology enrichment analysis indicated that protein phosphorylation and negative regulation of apoptotic processes are important biological processes in the treatment of DKD by SQP.Molecular docking confirmed the excellent binding abilities of boldine,denudatin B,kaempferide,and quercetin to EGFR and SRC.The results of in vitro experiments showed that treatment with an ethanolic extract of SQP significantly protected HK-2 cells from high glucose-induced cell damage.In addition,the SQP ethanol extract inhibited the phosphorylation of EGFR and SRC,suppressed the apoptosis rate,and regulated apoptosis-related proteins in HK-2 cells under high glucose stress.Conclusion:This study systematically and intuitively illustrated the possible pharmacological mechanisms of SQP against DKD through multiple components,targets,and signalling pathways,especially the inhibition of EGFR and SRC phosphorylation and apoptosis.

Screening of traditional Chinese medicine monomers as ribonucleotide reductase M2 inhibitors for tumor treatment

BACKGROUND Ribonucleotide reductase(RR)is a key enzyme in tumor proliferation,especially its subunit-RRM2.Although there are multiple therapeutics for tumors,they all have certain limitations.Given their advantages,traditional Chinese medicine(TCM)monomers have become an important source of anti-tumor drugs.Therefore,screening and analysis of TCM monomers with RRM2 inhibition can provide a reference for further anti-tumor drug development.AIM To screen and analyze potential anti-tumor TCM monomers with a good binding capacity to RRM2.METHODS The Gene Expression Profiling Interactive Analysis database was used to analyze the level of RRM2 gene expression in normal and tumor tissues as well as RRM2's effect on the overall survival rate of tumor patients.TCM monomers that potentially act on RRM2 were screened via literature mining.Using AutoDock software,the screened monomers were docked with the RRM2 protein.RESULTS The expression of RRM2 mRNA in multiple tumor tissues was significantly higher than that in normal tissues,and it was negatively correlated with the overall survival rate of patients with the majority of tumor types.Through literature mining,we discovered that berberine,ursolic acid,gambogic acid,cinobufagin,quercetin,daphnetin,and osalmide have inhibitory effects on RRM2.The results of molecular docking identified that the above TCM monomers have a strong binding capacity with RRM2 protein,which mainly interacted through hydrogen bonds and hydrophobic force.The main binding sites were Arg330,Tyr323,Ser263,and Met350.CONCLUSION RRM2 is an important tumor therapeutic target.The TCM monomers screened have a good binding capacity with the RRM2 protein.

Application of network pharmacology in the prevention and treatment of COVID-19 by traditional Chinese medicine

Network pharmacology is an emerging technology based on systems biology and computer information technology,with the help of databases and related auxiliary software,to carry out new drug development and the screening analysis of drug active ingredients and targets.At present,the network pharmacology has been used widely in the research of prevention and treatment drugs for coronavirus disease 2019(COVID-19).This paper reviews the research methods of network pharmacology in the field of prevention and treatment of COVID-19 by traditional Chinese medicine(TCM)and the development of its specific drugs and further explores the concrete application ideas of this technology.The necessary databases and tools of necessary for screening the active components and targets to molecular docking are summarized.In addition,the practical application of network pharmacology in the study of several potential TCM and active components against COVID-19 is reviewed,mainly including the screening of active components,the discovery of target,and the elucidation of action mechanism.The diversification of research ideas of network pharmacology in the field of TCM was realized,in particular,with two specific ideas in the study of active ingredients of TCM.Finally,the difference of control effect among several TCM and Western medicines on COVID-19 and the limitation and challenge of network pharmacology in TCM,i.e.,the insufficient integrity and accuracy of the database,the uncertain complexity of components analysis,the unclear mechanism of component-target action,and some new challenges due to the characteristics of TCM,are discussed.In view of the importance of TCM in the field of control of COVID-19,the combination of TCM and network pharmacology will continue to play an important role in the development of specific drugs of COVID-19 in the future,in particular,to save time and reduce the workload of drug developers,which is also a direction of TCM development.This study provides theoretical reference and methodological basis for the prevention and treatment of COVID-19 by TCM.

A Preliminary Study on Legitimacy Identification Standards for Unconventional Treatment Technologies in Traditional Chinese Medicine

Compared with western medicine with objective and standardized theories,traditional Chinese medicine(TCM)places more emphasis on subjective thinking.Moreover,there are several academic schools under TCM,and ancient secret prescriptions and proven prescriptions play important roles in TCM treatments.However,the drugs used by some academic schools and some ancient secret prescriptions and proven prescriptions often contradict mainstream theories,and some TCM treatment methods do not significantly conform to the methods that are considered safe by the Chinese Pharmacopoeia(2015 edition),medical textbooks and other canonical books.Despite the long history and abundant successful experiences of TCM treatments,controversies regarding these unconventional treatment technologies,specifically when these breach the safety standards of treatment,exist considering that several medical adverse effects are observed when performing these unconventional treatments.In view of this,distinguishing“welldefined technological breakthrough”from“medical fault”is considered necessary.This study discusses the issue and raises constructive suggestions on the corresponding identification standards for unconventional treatment strategies in TCM.

Screening of new non-nucleoside reverse transcriptase inhibitors of HIV-1 based on traditional Chinese medicines database

HIV- 1 RT is an important target for the treatment of AIDS. There are two major classes of antiviral agents that inhibit HIV- 1 RT have been identified, nucleoside RT inhibitors （NRTIs） and non-nucleoside RT inhibitors （NNRTIs）. In this report, a noval class of non-nucleoside compound with potential RT inhibitory activity were found from the traditional Chinese medicines database （TCMD） using a combination of virtual screening, docking, molecular dynamic simulations, where results were ranked by scoring function of the docking tool. The result indicates that M4753 （a compound derived from TCMD） has not only the lowest bonding energy but also the best match in geometric conformation with the forthcoming NNRTIs. Accordingly M4753 might possibly become a promising lead compound of NNRTIs for AIDS therapy.

Perspectives in application of biosensors for the modernization of traditional Chinese medicine

Biosensor is an instrument which is sensitive to biological material and converts its concentration into electrical signals.Organisms such as enzymes, antibodies, tissues, cells and so on can selectively identify specific substances. Thesemolecular recognition functions can be combined with the target, such as the binding of antibodies and antigens, and thebinding of enzymes to the substrate through the recognition process. Biosensor has the advantages of high specificity,high sensitivity, fast reaction speed, low cost and easy operation. It has wide application prospect in food, pharmacy,chemical industry, clinical examination, biomedicine, environmental monitoring and so on, especially as a newtechnology means, in the field of modern herbal medicine research influence. Studies have demonstrated that thebiosensing technology has been applied to, traditional Chinese medicine （TCM） targets, isolation and purification ofTCM, the mechanism of TCM, quality control of TCM, the active ingredients detection of TCM and other basicresearches. Biosensor technology has made an important contribution to the research of modern herbal medicine, and hasbecome a Hot-spot in future research.

Systematic Evaluation of Pharmacognostic Identification of Polygonum capitatum

[Objectives] To investigate the systematic evaluation of pharmacognostic identification of Polygonum capitatum . [Methods] 10 batches of P. capitatum cultivated in Guizhou were chosen for plant samples. Macroscopical identification was conducted on plant roots, stems, leaves, flowers and fruits. The P. capitatum powder was processed for physical and chemical distinction by FeCl 3 chromogenic reaction, hydrochloric acid magnesium powder reaction, AlCl 3 color development reaction and thin-layer chromatography.Microscope identification was carried out on the powder. Plant genome DNeasy Plant Kit was adopted for DNA molecular marker identification. [Results] The results showed that the stem of P. capitatum was tufted, the leaves were oval, 2 to 5 cm long, and 1 to 2 cm wide;the leaf apex was acute and cuneate at the base, the inflorescence was capitate, paired or solitary;the raceme was erect and nearly spherical, and the perianth was light red. Furthermore, for the chromogenic reaction of FeCl 3 ethanol extract of P. capitatum , appeared blue and turned to dark blue after long time storing at room temperature. For the reaction of hydrochloric acid magnesium powder, the alcohol extract of P. capitatum , exhibited deep red. In the color reaction of AlCl 3, the alcohol extract revealed yellow fluorescence under 360 nm UV lamp. Microscope identification of the powder displayed pollen grains, crystal sheath fibers, cellulose, vessels, starch grains, cork cells, and other characteristic fragments. In addition, DNA barcoding electrophoresis results showed that P. capitatum showed a clear and bright single band near 500 bp, and further sequencing results showed that the sequence differences were mainly concentrated in ITS1 and ITS2 region. [Conclusions] Systematic evaluation for the identification of P. capitatum is established, which combines with macroscopic identification, physicochemical identification, powder microscope identification, and DNA molecular identification. Finally, the original medicinal material is identified as P. capitatum Buch.-Ham. ex D. Don.

Molecular mechanisms of Biyu decoction as treatment for psoriasis:A network pharmacology and molecular docking study

BACKGROUND The therapeutic effects of a combination of Chinese medicines called Biyu decoction have been clinically verified,although its molecular targets in psoriasis remain unknown.AIM To explore the molecular mechanisms of Biyu decoction for psoriasis treatment.METHODS In this network pharmacology and molecular docking study,the Traditional Chinese Medicine Systems Pharmacology database was searched for Biyu decoction active ingredients.GeneCards,Online Mendelian Inheritance in Man,PharmGkb,Therapeutic Target Database,and DrugBank databases were searched for psoriasis-related genes.The genes targeted by the decoction’s active ingredient and disease genes were intersected to obtain predictive targets of the drug during psoriasis treatment.Cytoscape 3.8.0 was used to construct a drug component/target disease network.The The functional protein association networks database and Cytoscape were used to construct a protein-protein interaction network and streamline the core network.The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes were used for pathway enrichment analysis.Molecular docking technology was used to verify the drug component/target disease network.RESULTS We screened 117 major active ingredients,including quercetin,kaempferol,naringenin,and acetyl-shikonin,and identified 213 gene targets,such as MAPK3,JUN,FOS,MYC,MAPK8,STAT3,and NFKBIA.Using a molecular docking analysis,the main active ingredients demonstrated good binding to the core targets.The Gene Ontology analysis showed that these ingredients were significantly associated with biological activities,such as transcription factor DNA binding,RNA polymerase II-specific DNA binding of transcription factors,and cytokine receptor binding;responses to lipopolysaccharides,molecules of bacterial origin,and oxidative stress;and were mainly distributed in membrane rafts,microdomains,and regions.The Kyoto Encyclopedia of Genes and Genomes analysis showed that decoction ingredients act on Th17 cell differentiation,tumor necrosis factor and mitogen-activated protein signaling pathways,the interleukin-17 signaling pathway,and the PI3K-Akt signaling pathway.CONCLUSION Biyu decoction may be effective against psoriasis through multi-component,multi-target,and multi-channel synergy.

Exploring the mechanism of Yuxuebi Pill in the treatment of osteoarthritis through network pharmacology and molecular docking

Background:Osteoarthritis(OA)is one of the most common joint diseases which mainly involves damage to the articular cartilage andinvolves the entire joint tissue.Yuxuebi Pill(YXBP)is one of the traditional Chinese medicine compound drugs for the treatment of OA.In this study,we aimed to use network pharmacology and molecular docking technology to systematically explain the potential anti-OA mechanism of YXBP.Methods:We used the TCMSP database to query YXBP related natural compounds,and obtained potential targets of these natural compounds through PubChem and SwissTargetPrediction database.According to the OMIM database,GeneCard database,CTD database,and DrugBank database,the potential targets of OA were obtained.According to the location results of potential target genes of YXBP and OA,a PPI network was constructed and amplified to obtain the interaction between targets.We screened out the HUB target through topological analysis.In addition,we used David bioinformatics resources to enrich the GO biological processes and KEGG pathways.Molecular docking was used to verify the relationship between the core compounds and proteins.Results:This study identified five core components of YXBP for OA,including quercetin,beta-sitosterol,stigmasterol,kaempferol,and luteolin.At the same time,we obtained a total of 264 related targets for OA.Functional enrichment analysis suggested that YXBP exerted its pharmacological effects on OA by modulating multiple pathways,including the IL-17 signaling pathway,HIF-1 signaling pathway,JAK-STAT signaling pathway.The biological processes mainly involve inflammation,cell apoptosis,and cell cycle.Subsequently,based on molecular docking the key compounds could be found to spontaneously bind to the proteins.Conclusions:YXBP may exert an anti-OA effect through pathways,including the IL-17 signaling pathway,HIF-1 signaling pathway,JAK-STAT signaling pathway.The application of network pharmacology and molecular docking technology may provide a novel method for research of Chinese herbal medicine.YXBP may also provide a complementary treatment option for patients with OA.

Network pharmacology and molecular docking to explore Polygoni Cuspidati Rhizoma et Radix treatment for acute lung injury

BACKGROUND Polygoni Cuspidati Rhizoma et Radix(PCRR),a well-known traditional Chinese medicine(TCM),inhibits inflammation associated with various human diseases.However,the anti-inflammatory effects of PCRR in acute lung injury(ALI)and the underlying mechanisms of action remain unclear.AIM To determine the ingredients related to PCRR for treatment of ALI using multiple databases to obtain potential targets for fishing.METHODS Recognized and candidate active compounds for PCRR were obtained from Traditional Chinese Medicine Systems Pharmacology,STITCH,and PubMed databases.Target ALI databases were built using the Therapeutic Target,DrugBank,DisGeNET,Online Mendelian Inheritance in Man,and Genetic Association databases.Network pharmacology includes network construction,target prediction,topological feature analysis,and enrichment analysis.Bioinformatics resources from the Database for Annotation,Visualization and Integrated Discovery were utilized for gene ontology biological process and Kyoto Encyclopedia of Genes and Genomes network pathway enrichment analysis,and molecular docking techniques were adopted to verify the combination of major active ingredients and core targets.RESULTS Thirteen bioactive compounds corresponding to the 433 PCRR targets were identified.In addition,128 genes were closely associated with ALI,60 of which overlapped with PCRR targets and were considered therapeutically relevant.Functional enrichment analysis suggested that PCRR exerted its pharmacological effects in ALI by modulating multiple pathways,including the cell cycle,cell apoptosis,drug metabolism,inflammation,and immune modulation.Molecular docking results revealed a strong associative relationship between the active ingredient and core target.CONCLUSION PCRR alleviates ALI symptoms via molecular mechanisms predicted by network pharmacology.This study proposes a strategy to elucidate the mechanisms of TCM at the network pharmacology level.