11β-Hydroxysteroid dehydrogenase 1(11β-HSD1)represents a promising drug target for metabolic syndrome,includ-ing obesity and type 2 diabetes.Our initial screen of a collection of natural products from Danshen led to...11β-Hydroxysteroid dehydrogenase 1(11β-HSD1)represents a promising drug target for metabolic syndrome,includ-ing obesity and type 2 diabetes.Our initial screen of a collection of natural products from Danshen led to the identi-fication of tanshinones as the potent and selective 11β-HSD1 inhibitors.To improve the druggability and explore the structure-activity relationships(SARs),more than 40 derivatives have been designed and synthesized using tanshinone IIA and cryptotanshinone as the starting materials.More than 10 derivatives exhibited potent in vitro 11β-HSD1 inhibitory activity and good selectivity over 11β-HSD2 across human and mouse species.Based on the biological results,SARs were further discussed,which was also partially rationalized by a molecular docking model of 1 bound to the 11β-HSD1.Remarkably,compounds 1,17 and 30 significantly inhibited 11β-HSD1 in 3T3-L1 adipocyte and in livers of ob/ob mice,which merits further investigations as anti-diabetic agents.This study not only provides a series of novel selective 11β-HSD1 inhibitors with promising therapeutic potentials in metabolic syndromes,but also expands the boundaries of the chemical and biological spaces of tanshinones.展开更多
Fentanyl is a potent and widely used clinical narcotic analgesic, as well as a highly selective IJ-opioid agonist. The present study established a homologous model of the human μ-opioid receptor; an intercomparison o...Fentanyl is a potent and widely used clinical narcotic analgesic, as well as a highly selective IJ-opioid agonist. The present study established a homologous model of the human μ-opioid receptor; an intercomparison of three types of μ-opioid receptor protein sequence homologous rates was made. The secondary receptor structure was predicted, the model reliability was assessed and verified using the Ramachandran plot and ProTab analysis. The predictive ability of the CoMFA model was further validated using an external test set. Using the Surflex-Dock program, a series of fentanyl analog molecules were docked to the receptor, the calculation results from Biopolymer/SitelD showed that the receptor had a deep binding area situated in the extracellular side of the transmembrane domains (TM) among TM3, TM5, TM6, and TMT. Results suggested that there might be 5 active areas in the receptor. The important residues were Asp147, Tyr148, and Tyr149 in TM3, Trp293, and His297 in TM6, and Trp318, His319, Ile322, and Tyr326 in TM7, which were located at the 5 active areas. The best fentanyl docking orientation position was the piperidine ring, which was nearly perpendicular to the membrane surface in the 7 TM domains. Molecular dynamic simulations were applied to evaluate potential relationships between ligand conformation and fentanyl substitution.展开更多
The effects of eleven flavonoids on lipid peroxidation, protein degradation, deformability and osmotic fragility of human erythrocytes exposed in vitro to 10 mM H2O2 for 60 min at 37 oC have been studied. The followin...The effects of eleven flavonoids on lipid peroxidation, protein degradation, deformability and osmotic fragility of human erythrocytes exposed in vitro to 10 mM H2O2 for 60 min at 37 oC have been studied. The following flavonoids;quercetin, rutin and morin significantly protected eryt-hrocytes against lipid peroxidation caused by H2O2. This inhibition of lipid peroxidation could be explained by the presence of at least two hydroxyl groups in ring B of the flavonoid structure, regardless of their positions. However, the flavonoids;quercetin, 3,5,7-trihy- droxy-4'-methoxy flavone-7-rutinoside and 3- hydroxy flavone significantly protected eryt-hrocytes against protein degradation. This inhibition could also be explained by the presence of a hydroxyl group at C-3 in ring C of the flavonoid structure. Quercetin and 3,5,7-trihydroxy-4'- methoxy flvone-7-rutinoside significantly protected erythrocytes against loss of deformability and increased osmotic fragility, indicating that the loss of erythrocyte deformability and the increase in osmotic fragility of erythrocytes exposed to H2O2 are related to protein degradation rather than to lipid peroxidation. The other flavonoids (chrysin, 2-carboxy ethyl dihydroxy flavone, apigenin, cirsimaritin, α-naphto flavone and flavanone) failed to protect erythrocytes against the observed oxidative damages. The results demonstrate the importance of the chemical groups substituted on the basic skeleton of the flavonoids in dictating the type of antioxidant activity, and also demonstrate the hemorheological potentials of flavonoids that have particular protein-antioxidant activities.展开更多
In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3 D structures of the hydrazine derivatives were optimized, and...In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3 D structures of the hydrazine derivatives were optimized, and their energies were calculated using density functional theory with the B3 LYP method and 6-311 +(3 d, 3 p) basis set.For the first time, the 3 D quantitative structure-activity relationship(QSAR) equation describing the relationship between the hydrazine derivative structures and rate of radiolysis has been established using SPSS software.Pearson correlation analysis revealed a close correlation between the total energies of the molecules and half-reaction times. In the QSAR equation, Y =-7583.464 +54.687 X_1+94333.586 X_2,Y,X_1,and X_2 are the half-reaction time, total energy of the molecule, and orbital transition energy, respectively. The significance levels of the regression coefficients were 0.006 and 0.031, i.e., both less than 0.05. Thus, this model fully explains the relationship between hydrazine derivatives and β radiolysis stability.The results show that the total energy of the molecule and orbital transition energy are the main factors that influence the β radiolysis stability of these hydrazine derivatives.展开更多
Methicillin-resistant Staphylococcus aureus (MRSA), the most common pathogen in hospital and community environments, can cause serious and even fatal infections. The antibiotics currently used for clinical treatment o...Methicillin-resistant Staphylococcus aureus (MRSA), the most common pathogen in hospital and community environments, can cause serious and even fatal infections. The antibiotics currently used for clinical treatment of MRSA have developed resistance, and there is an urgent need to develop new antimicrobials to treat infections caused by MRSA strains. Quinoline analogues play an important role in the development of antimicrobials. Herein, we discussed the current development of antibacterial activities of quinoline analogues, mainly for anti-MRSA activity, and their structure-activity relationships (SARs) from the perspective of using the quinoline nucleus to search for novel potential anti-MRSA candidates. Additionally, the mechanisms of some representative quinoline analogues against MRSA were clarified. Altogether, this review could provide further insights for the rational development of quinoline-based antibacterial drugs, especially against MRSA.展开更多
Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential fo...Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential for catalyst design.Herein,we prepared two Cu-Ag bimetallic catalysts with Ag nanoparticles attached to the top or the bottom of Cu nanowires.When tested in a flow cell,the Cu-Ag catalyst with Ag nanoparticles on the bottom achieved a faradaic efficiency of 54%for ethylene production,much higher than the catalyst with Ag nanoparticles on the top.The catalysts were further studied in the H-cell and zero-gap MEA cell.It was found that placing the two metals in the intensified reaction zone is crucial to triggering the tandem reaction of bimetallic catalysts.Our work elucidates the structure-activity relationship of bimetallic catalysts for CO_(2) reduction and demonstrates the importance of considering both catalyst structures and cell characteristics to achieve high activity and selectivity.展开更多
Aerogels are special porous materials with low thermal conductivity,light weight,high energy absorption rate and large surface area,which have been applied in many fields.However,controlling the aerogel microstructure...Aerogels are special porous materials with low thermal conductivity,light weight,high energy absorption rate and large surface area,which have been applied in many fields.However,controlling the aerogel microstructure remains an academic challenge.Herein,by employing graphene oxide(GO)as the aerogel skeleton and utilizing poly(vinyl alcohol)(PVA)to regulate the ice crystal growth,we elucidate the relationships between the physicochemical properties of GO/PVA aerogel precursors and the nucleation and growth of ice crystals by using an ice-templating method.We demonstrate that due to the hydrogen bond formed between PVA and water molecules,resulting in the initial crystallization temperature being reduced from-12.60℃(GO/PVA-0.01)to-16.21℃(GO/PVA-0.1).Meanwhile,the strong hydrogen bond between PVA and GO limits the diffusion of water molecules,thereby inhibiting the growth of ice crystals,decreasing the pore size of the GO/PVA aerogel from 9.96 nm(GO/PVA-0.01)to 7.19 nm(GO/PVA-0.3),and thus the compressive strength of the aerogel increases from 0.045 MPa to 0.13MPa.Overall,the finding of this study can be extended to other aerogel precursors,and exhibit important scientific value and practical significance for the preparation of aerogel materials with highly controllable structures and performances.展开更多
Diabetes mellitus(DM)is a common multifactorial disease,causing various complications,such as chronic metabolism.The current therapies for diabetes mellitus are commercial diabetic drugs that have different definite s...Diabetes mellitus(DM)is a common multifactorial disease,causing various complications,such as chronic metabolism.The current therapies for diabetes mellitus are commercial diabetic drugs that have different definite side effect.However,polysaccharides mainly extracted from natural resources,have advantages of safety,accessibility,and anti-diabetic potential.We have summarized recent research of natural polysaccharides with hypoglycemic activities,focusing on different pharmacological mechanisms in various cell and animal models.The relationships of structure-hypoglycemic effect are also discussed in detail.This review could provide a comprehensive perspective for better understanding on development and mechanism of natural polysaccharides against diabetes mellitus,which have been required by clinical studies yet.展开更多
Main observation and conclusion Methicillin-resistant Staphylococcus aureus(MRSA)has become a major threat on public health because of the increase of clinically isolated strains that exhibit resistance to many antibi...Main observation and conclusion Methicillin-resistant Staphylococcus aureus(MRSA)has become a major threat on public health because of the increase of clinically isolated strains that exhibit resistance to many antibiotics.Therefore,development of new antibiotics for the treatment of MRSA in-fection is a sustained challenge.We have previously identified a ring-opened bengamide analogue L472-2 that displays moderate ac-tivity against the growth of S.aureus.In our previous work,we started from L472-2 and identified a class of analogues containing al-kynyl groups which have the potential to activate SaCIpP activity but moderate antibacterial activity.Herein,we focused on the anti-bacterial activity of L472-2,and a novel series of ring-opened bengamide analogues were synthesized and their activities were evalu-ated against MRSA.By conducting a compact analysis of the structure-activity relationships(SAR)of these analogues,we found that an adamantane ethanol ester bengamide 2j showed excellent antibacterial activity towards six S.aureus strains,including MRSA,while it does not activate CIpP.Therefore,these bengamide analogues represent a new class of candidates that suppress MRSA via-bility..展开更多
The growth of Staphylococcus aureus under the action of six kinds of Schiff bases(A,B,C,D,E,F) was studied by means of microcalorimetry. Growth constant k and inhibition ratio I were calculated. Also,the antibacteri...The growth of Staphylococcus aureus under the action of six kinds of Schiff bases(A,B,C,D,E,F) was studied by means of microcalorimetry. Growth constant k and inhibition ratio I were calculated. Also,the antibacterial activity,the action characteristics and the structure-activity relationships of the compounds on S. aureus were analyzed. Results indicate that B,F show good antibacterial activity(IC50:293.6 mg · L-1 and 307.8 mg · L-1) ,D,E show moderate antibacterial activity(IC50:966.3 mg · L-1 and 1 126.7 mg · L-1) ,and A,C just show weak antibacterial activity(IC50 〉1 200 mg · L-1) . The I-c curves mainly present a straight line shape for B,D,E and F,but an inverse "S" shape for A and C. Structure-activity relationships analysis suggests that the species and position of the substituents determine the antibacterial activity of these Schiff bases,and the charge density distribution is one of the most important influencing factors.展开更多
Volume is an important attribute used in many forest management decisions.Data from 83 fixed-area plots located in central New Brunswick,Canada,are used to examine how different measures of stand-level diameter and he...Volume is an important attribute used in many forest management decisions.Data from 83 fixed-area plots located in central New Brunswick,Canada,are used to examine how different measures of stand-level diameter and height influence volume prediction using a stand-level variant of Honer's(1967)volume equation.When density was included in the models(Volume=f(Diameter,Height,Density))choice of diameter measure was more important than choice of height measure.When density was not included(Volume=f(Diameter,Height)),the opposite was true.For models with density included,moment-based estimators of stand diameter and height performed better than all other measures.For models without density,largest tree estimators of stand diameter and height performed better than other measures.The overall best equation used quadratic mean diameter,Lorey's height,and density(root mean square error=5.26 m^3·ha^(-1);1.9%relative error).The best equation without density used mean diameter of the largest trees needed to calculate a stand density index of 400 and the mean height of the tallest 400 trees per ha(root mean square error=32.08 m^(3)·ha^(-1);11.8%relative error).The results of this study have some important implications for height subsampling and LiDAR-derived forest inventory analyses.展开更多
This study demonstrates the feasibility of producing three polysaccharides(neutral LJP-1,acidic LJP-2 and acidic LJP-3)with significant in vitro and in vivo anti-inflammatory activities from the flowers of Lonicera ja...This study demonstrates the feasibility of producing three polysaccharides(neutral LJP-1,acidic LJP-2 and acidic LJP-3)with significant in vitro and in vivo anti-inflammatory activities from the flowers of Lonicera japonica.The three polysaccharides differed in chemical composition,molecular weight(Mw)distribution,glycosidic linkage pattern,functional groups and morphology.They exhibited excellent protective effects(in a dose-dependent manner)in lipopolysaccharide-injured RAW264.7 macrophages and Cu SO4-damaged zebrafish via reducing NO production and inhibiting the overexpressions of inflammation-related transcription factors,inflammatory proteins and cytokines in the NF-κB/MAPK signaling pathways.Their antiinflammatory effects varied owing to their different molecular characteristics and chemical compositions.Overall,LJP-2 at 400μg/m L was the most effective.LJP-2 consisted mainly of→5)-α-L-Araf(1→,→4)-α-LGalp A(1→and→2)-α-L-Rhap(1→residues with terminal T-β-D-Glcp.Thus,honeysuckle flowers are good sources of anti-inflammatory polysaccharides,and precise fractionation enables the production of potent antiinflammatory agents for the development of functional foods and healthcare products.展开更多
Land use change and occupation have led to modifications in the environment causing loss of biodiversity and ecosystem services throughout the planet.Some environments with high economic relevance,such as the ferrugin...Land use change and occupation have led to modifications in the environment causing loss of biodiversity and ecosystem services throughout the planet.Some environments with high economic relevance,such as the ferruginous campo rupestre(rupestrian grassland known as Canga in Brazil),are even more susceptible to severe impacts due to their extreme habitat conditions and low resilience.The determination of reference ecosystems based on the intrinsic characteristics of the ecosystem is essential for conservation as well as to the implementation of ecological restoration.We proposed the reference ecosystem of the three main types of habitats of the ferruginous campo rupestre based on their floristic composition.We described the floristic composition of each habitat and evaluated the physicochemical properties of the soils and the relationship between plants and soils.All three habitats showed high diversity of plant species and many endemic species,such as Chamaecrista choriophylla,Cuphea pseudovaccinium,Lychnophora pinaster,and Vellozia subalata.The distribution of vegetation was strongly related with the edaphic characteristics,with a set of species more adapted to high concentration of base saturation,fine sand,organic carbon,and iron,while another set of species succeeded in more acidic soils with higher S and silt concentration.We provide support for the contention that the ferruginous campo rupestre is a mosaic of different habitats shaped by intrinsic local conditions.Failure to recognize the floristic composition of each particular habitat can lead to inappropriate restoration,increased habitat homogenization and increased loss of biodiversity and ecosystem services.This study also advances the knowledge base for building the reference ecosystem for the different types of ferruginous campo rupestre habitats,as well as a key database for highlighting those species contribute most to community assembly in this diverse and threatened tropical mountain ecosystem.展开更多
Despite much research in the field of island biogeography,mechanisms regulating insular diversity remain elusive.Here,we aim to explore mechanisms underlying plant species-area relationships in two tropical archipelag...Despite much research in the field of island biogeography,mechanisms regulating insular diversity remain elusive.Here,we aim to explore mechanisms underlying plant species-area relationships in two tropical archipelagoes in the South China Sea.We found positive plant species-area relationships for both coral and continental archipelagoes.However,our results showed that different mechanisms contributed to similar plant species-area relationships between the two archipelagoes.For coral islands,soil nutrients and spatial distance among communities played major roles in shaping plant community structure and species diversity.By contrast,the direct effect of island area,and to a lesser extent,soil nutrients determined plant species richness on continental islands.Intriguingly,increasing soil nutrients availability(N,P,K)had opposite effects on plant diversity between the two archipelagoes.In summary,the habitat quality effect and dispersal limitation are important for regulating plant diversity on coral islands,whereas the passive sampling effect,and to a lesser extent,the habitat quality effect are important for regulating plant diversity on continental islands.More generally,our findings indicate that island plant species-area relationships are outcomes of the interplay of both niche and neutral processes,but the driving mechanisms behind these relationships depends on the type of islands.展开更多
Lentinula edodes is the second largest edible mushroom in the world and is widely used as food and medicine.Modern research shows that lentinan(LNT)is the main active component of L.edodes.It has anti-cancer,treatment...Lentinula edodes is the second largest edible mushroom in the world and is widely used as food and medicine.Modern research shows that lentinan(LNT)is the main active component of L.edodes.It has anti-cancer,treatment of diabetes,intestinal protection,anti-inflammatory,anti-oxidation,anti-aging,hepatoprotective,immune-regulating effects.In this review,the biological activity,action mechanism and structure-activity relationship of LNT in recent years are reviewed.On this basis,the existing problems were discussed,and the future research and application of LNT were prospected.Finally,it is hoped that this review will promote the in-depth study of LNT and provide a reference for its development as a drug and functional food.展开更多
Through literature review,we found that evaluations of urban planning implementation often focus narrowly on either the subject(stakeholders)or the object(projects),while micro-level aspects such as site selection and...Through literature review,we found that evaluations of urban planning implementation often focus narrowly on either the subject(stakeholders)or the object(projects),while micro-level aspects such as site selection and construction are primarily considered within the context of planning implementation.There is insufficient research on the evaluation of implementation.Community daycare centers play a crucial role in the community home care model,yet there is relatively little research on their usage efficiency,satisfaction levels,and spatial evaluation of planning implementation.Based on the theoretical understanding of the human environment,including the subject,object,and their interactions,an evaluation system for the planning and implementation of community day care centers was constructed,incorporating subjective evaluation,objective evaluation,and comparative analysis.展开更多
QSARs (Quantitative structure-activity relationships) can provide correlations between the toxicity of a chemical and the physicochemical descriptors of the chemical. They can stimulate the development of toxicity dat...QSARs (Quantitative structure-activity relationships) can provide correlations between the toxicity of a chemical and the physicochemical descriptors of the chemical. They can stimulate the development of toxicity data by allowing estimations of toxicity to an organism to be made based on easily measured or calculated characteristics. In this note, we studied structure-activity relationships of chlorobenzenes, nitrobenzenes, anilines, phenols,展开更多
The use of quantitative structure-activity relationships (QSARs) started with the research into drugs and pesticides. It can be applied to predicting biological activity of new organic compounds from their molecular s...The use of quantitative structure-activity relationships (QSARs) started with the research into drugs and pesticides. It can be applied to predicting biological activity of new organic compounds from their molecular structure,or from their physicochemical parameters, andto direct synthesis of new drug and pesticide.展开更多
Fatty acids and derivatives(FADs)are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined ...Fatty acids and derivatives(FADs)are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay.Monoglycerides of fatty acids were the most potent class of fatty acids,among which monotridecanoin possessed the most potent antimicrobial activity.The conventional quantitative structure-activity relationship(QSAR)and comparative molecular field analysis(CoMFA)were performed to establish two statistically reliable models(conventional QSAR:R2=0.942,Q 2 LOO=0.910;CoMFA:R 2=0.979,Q 2=0.588,respectively).Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structureactivity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents.展开更多
Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin.The Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) model based on ligand-receptor docking is es...Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin.The Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) model based on ligand-receptor docking is established between 20 flavonoids and estrogen receptor alpha (ERα),which may provide further theoretical basis for research on the relationship between flavones and estrogen.Comparative molecular field analysis (CoMFA) was employed and the best results of cross-validation and non cross validation were 0.845 and 0.988,respectively.Correspondingly,molecular similarity index analysis (CoMSIA) was employed and the results of cross-validation and non cross validation were 0.670 and 0.990,respectively.The CoMFA/CoMSIA and docking results reveal the structural features for estrogen activity and key amino acid residues in binding pocket,and provide an insight into the interaction between the ligands and these amino acid residues.展开更多
基金the National Natural Science Foundation of China (No.U1502223)Hunan Provincial Key Research and Development Project (Grant No.2021WK2005 to X.Deng)+1 种基金Natural Science Foundation of Hunan Province (Grant No.2021JJ30894 to X.Deng)the open fund of State Key Laboratory of Phytochemistry and Plant Resource in West China (Grant No.P2020-KF03).
文摘11β-Hydroxysteroid dehydrogenase 1(11β-HSD1)represents a promising drug target for metabolic syndrome,includ-ing obesity and type 2 diabetes.Our initial screen of a collection of natural products from Danshen led to the identi-fication of tanshinones as the potent and selective 11β-HSD1 inhibitors.To improve the druggability and explore the structure-activity relationships(SARs),more than 40 derivatives have been designed and synthesized using tanshinone IIA and cryptotanshinone as the starting materials.More than 10 derivatives exhibited potent in vitro 11β-HSD1 inhibitory activity and good selectivity over 11β-HSD2 across human and mouse species.Based on the biological results,SARs were further discussed,which was also partially rationalized by a molecular docking model of 1 bound to the 11β-HSD1.Remarkably,compounds 1,17 and 30 significantly inhibited 11β-HSD1 in 3T3-L1 adipocyte and in livers of ob/ob mice,which merits further investigations as anti-diabetic agents.This study not only provides a series of novel selective 11β-HSD1 inhibitors with promising therapeutic potentials in metabolic syndromes,but also expands the boundaries of the chemical and biological spaces of tanshinones.
基金supported by the National Natural Science Foundation of China(Molecular design,catalysis and synthesis methods of novel fentanyl analogs active compounds)No.20872095
文摘Fentanyl is a potent and widely used clinical narcotic analgesic, as well as a highly selective IJ-opioid agonist. The present study established a homologous model of the human μ-opioid receptor; an intercomparison of three types of μ-opioid receptor protein sequence homologous rates was made. The secondary receptor structure was predicted, the model reliability was assessed and verified using the Ramachandran plot and ProTab analysis. The predictive ability of the CoMFA model was further validated using an external test set. Using the Surflex-Dock program, a series of fentanyl analog molecules were docked to the receptor, the calculation results from Biopolymer/SitelD showed that the receptor had a deep binding area situated in the extracellular side of the transmembrane domains (TM) among TM3, TM5, TM6, and TMT. Results suggested that there might be 5 active areas in the receptor. The important residues were Asp147, Tyr148, and Tyr149 in TM3, Trp293, and His297 in TM6, and Trp318, His319, Ile322, and Tyr326 in TM7, which were located at the 5 active areas. The best fentanyl docking orientation position was the piperidine ring, which was nearly perpendicular to the membrane surface in the 7 TM domains. Molecular dynamic simulations were applied to evaluate potential relationships between ligand conformation and fentanyl substitution.
文摘The effects of eleven flavonoids on lipid peroxidation, protein degradation, deformability and osmotic fragility of human erythrocytes exposed in vitro to 10 mM H2O2 for 60 min at 37 oC have been studied. The following flavonoids;quercetin, rutin and morin significantly protected eryt-hrocytes against lipid peroxidation caused by H2O2. This inhibition of lipid peroxidation could be explained by the presence of at least two hydroxyl groups in ring B of the flavonoid structure, regardless of their positions. However, the flavonoids;quercetin, 3,5,7-trihy- droxy-4'-methoxy flavone-7-rutinoside and 3- hydroxy flavone significantly protected eryt-hrocytes against protein degradation. This inhibition could also be explained by the presence of a hydroxyl group at C-3 in ring C of the flavonoid structure. Quercetin and 3,5,7-trihydroxy-4'- methoxy flvone-7-rutinoside significantly protected erythrocytes against loss of deformability and increased osmotic fragility, indicating that the loss of erythrocyte deformability and the increase in osmotic fragility of erythrocytes exposed to H2O2 are related to protein degradation rather than to lipid peroxidation. The other flavonoids (chrysin, 2-carboxy ethyl dihydroxy flavone, apigenin, cirsimaritin, α-naphto flavone and flavanone) failed to protect erythrocytes against the observed oxidative damages. The results demonstrate the importance of the chemical groups substituted on the basic skeleton of the flavonoids in dictating the type of antioxidant activity, and also demonstrate the hemorheological potentials of flavonoids that have particular protein-antioxidant activities.
文摘In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3 D structures of the hydrazine derivatives were optimized, and their energies were calculated using density functional theory with the B3 LYP method and 6-311 +(3 d, 3 p) basis set.For the first time, the 3 D quantitative structure-activity relationship(QSAR) equation describing the relationship between the hydrazine derivative structures and rate of radiolysis has been established using SPSS software.Pearson correlation analysis revealed a close correlation between the total energies of the molecules and half-reaction times. In the QSAR equation, Y =-7583.464 +54.687 X_1+94333.586 X_2,Y,X_1,and X_2 are the half-reaction time, total energy of the molecule, and orbital transition energy, respectively. The significance levels of the regression coefficients were 0.006 and 0.031, i.e., both less than 0.05. Thus, this model fully explains the relationship between hydrazine derivatives and β radiolysis stability.The results show that the total energy of the molecule and orbital transition energy are the main factors that influence the β radiolysis stability of these hydrazine derivatives.
基金the National Natural Science Foundation of China(No.32272575)National College Student Innovation and Entrepreneurship Training Program(No.202210459164)for financial support.
文摘Methicillin-resistant Staphylococcus aureus (MRSA), the most common pathogen in hospital and community environments, can cause serious and even fatal infections. The antibiotics currently used for clinical treatment of MRSA have developed resistance, and there is an urgent need to develop new antimicrobials to treat infections caused by MRSA strains. Quinoline analogues play an important role in the development of antimicrobials. Herein, we discussed the current development of antibacterial activities of quinoline analogues, mainly for anti-MRSA activity, and their structure-activity relationships (SARs) from the perspective of using the quinoline nucleus to search for novel potential anti-MRSA candidates. Additionally, the mechanisms of some representative quinoline analogues against MRSA were clarified. Altogether, this review could provide further insights for the rational development of quinoline-based antibacterial drugs, especially against MRSA.
基金the funding support from the National Key Research and Development Program of China(2019YFE0123400)the Tianjin Distinguished Young Scholars Fund(20JCJQJC00260)+4 种基金the Major Science and Technology Project of Anhui Province(202203f07020007)the Anhui Conch Group Co.,Ltdthe“111”Project(B16027)the funding support from the Natural Science Foundation of China(22209081)the fellowship of China Postdoctoral Science Foundation(2021M690082)。
文摘Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential for catalyst design.Herein,we prepared two Cu-Ag bimetallic catalysts with Ag nanoparticles attached to the top or the bottom of Cu nanowires.When tested in a flow cell,the Cu-Ag catalyst with Ag nanoparticles on the bottom achieved a faradaic efficiency of 54%for ethylene production,much higher than the catalyst with Ag nanoparticles on the top.The catalysts were further studied in the H-cell and zero-gap MEA cell.It was found that placing the two metals in the intensified reaction zone is crucial to triggering the tandem reaction of bimetallic catalysts.Our work elucidates the structure-activity relationship of bimetallic catalysts for CO_(2) reduction and demonstrates the importance of considering both catalyst structures and cell characteristics to achieve high activity and selectivity.
基金financially supported by the National Natural Science Foundation of China(No.51873133)。
文摘Aerogels are special porous materials with low thermal conductivity,light weight,high energy absorption rate and large surface area,which have been applied in many fields.However,controlling the aerogel microstructure remains an academic challenge.Herein,by employing graphene oxide(GO)as the aerogel skeleton and utilizing poly(vinyl alcohol)(PVA)to regulate the ice crystal growth,we elucidate the relationships between the physicochemical properties of GO/PVA aerogel precursors and the nucleation and growth of ice crystals by using an ice-templating method.We demonstrate that due to the hydrogen bond formed between PVA and water molecules,resulting in the initial crystallization temperature being reduced from-12.60℃(GO/PVA-0.01)to-16.21℃(GO/PVA-0.1).Meanwhile,the strong hydrogen bond between PVA and GO limits the diffusion of water molecules,thereby inhibiting the growth of ice crystals,decreasing the pore size of the GO/PVA aerogel from 9.96 nm(GO/PVA-0.01)to 7.19 nm(GO/PVA-0.3),and thus the compressive strength of the aerogel increases from 0.045 MPa to 0.13MPa.Overall,the finding of this study can be extended to other aerogel precursors,and exhibit important scientific value and practical significance for the preparation of aerogel materials with highly controllable structures and performances.
基金financially supported by the National Natural Science Foundation of China(32201969)Natural Science Foundation of Henan Province(212300410297)+3 种基金Basic Research Plan of Higher Education School Key Scientific Research Project of Henan Province(21A550014)Doctoral Research Foundation of Zhengzhou University of Light Industry(2020BSJJ015)Program for Science and Technology Innovation Talents in Universities of Henan Province(20HASTIT037)Youth Talents Project of Henan Province(2020HYTP046).
文摘Diabetes mellitus(DM)is a common multifactorial disease,causing various complications,such as chronic metabolism.The current therapies for diabetes mellitus are commercial diabetic drugs that have different definite side effect.However,polysaccharides mainly extracted from natural resources,have advantages of safety,accessibility,and anti-diabetic potential.We have summarized recent research of natural polysaccharides with hypoglycemic activities,focusing on different pharmacological mechanisms in various cell and animal models.The relationships of structure-hypoglycemic effect are also discussed in detail.This review could provide a comprehensive perspective for better understanding on development and mechanism of natural polysaccharides against diabetes mellitus,which have been required by clinical studies yet.
基金the Science and Technology Commission of Shanghai Municipality(No.16ZR1407000)the National Natural Science Foundation of China(Nos.81861138046 and 21725801).
文摘Main observation and conclusion Methicillin-resistant Staphylococcus aureus(MRSA)has become a major threat on public health because of the increase of clinically isolated strains that exhibit resistance to many antibiotics.Therefore,development of new antibiotics for the treatment of MRSA in-fection is a sustained challenge.We have previously identified a ring-opened bengamide analogue L472-2 that displays moderate ac-tivity against the growth of S.aureus.In our previous work,we started from L472-2 and identified a class of analogues containing al-kynyl groups which have the potential to activate SaCIpP activity but moderate antibacterial activity.Herein,we focused on the anti-bacterial activity of L472-2,and a novel series of ring-opened bengamide analogues were synthesized and their activities were evalu-ated against MRSA.By conducting a compact analysis of the structure-activity relationships(SAR)of these analogues,we found that an adamantane ethanol ester bengamide 2j showed excellent antibacterial activity towards six S.aureus strains,including MRSA,while it does not activate CIpP.Therefore,these bengamide analogues represent a new class of candidates that suppress MRSA via-bility..
基金Supported by the National Natural Science Foundation of China (20873096, 20621502)the Science and Technology Research Item of Hubei Provincial Department of Education (D20093103)
文摘The growth of Staphylococcus aureus under the action of six kinds of Schiff bases(A,B,C,D,E,F) was studied by means of microcalorimetry. Growth constant k and inhibition ratio I were calculated. Also,the antibacterial activity,the action characteristics and the structure-activity relationships of the compounds on S. aureus were analyzed. Results indicate that B,F show good antibacterial activity(IC50:293.6 mg · L-1 and 307.8 mg · L-1) ,D,E show moderate antibacterial activity(IC50:966.3 mg · L-1 and 1 126.7 mg · L-1) ,and A,C just show weak antibacterial activity(IC50 〉1 200 mg · L-1) . The I-c curves mainly present a straight line shape for B,D,E and F,but an inverse "S" shape for A and C. Structure-activity relationships analysis suggests that the species and position of the substituents determine the antibacterial activity of these Schiff bases,and the charge density distribution is one of the most important influencing factors.
基金the Natural Sciences and Engineering Research Council of Canada(Discovery Grant RGPIN-2023-05879)the New Brunswick Innovation Foundation(Emerging Projects Grant EP-0000000033)。
文摘Volume is an important attribute used in many forest management decisions.Data from 83 fixed-area plots located in central New Brunswick,Canada,are used to examine how different measures of stand-level diameter and height influence volume prediction using a stand-level variant of Honer's(1967)volume equation.When density was included in the models(Volume=f(Diameter,Height,Density))choice of diameter measure was more important than choice of height measure.When density was not included(Volume=f(Diameter,Height)),the opposite was true.For models with density included,moment-based estimators of stand diameter and height performed better than all other measures.For models without density,largest tree estimators of stand diameter and height performed better than other measures.The overall best equation used quadratic mean diameter,Lorey's height,and density(root mean square error=5.26 m^3·ha^(-1);1.9%relative error).The best equation without density used mean diameter of the largest trees needed to calculate a stand density index of 400 and the mean height of the tallest 400 trees per ha(root mean square error=32.08 m^(3)·ha^(-1);11.8%relative error).The results of this study have some important implications for height subsampling and LiDAR-derived forest inventory analyses.
基金supported by Key R&D Program of Shandong Province,China(2021CXGC010508)。
文摘This study demonstrates the feasibility of producing three polysaccharides(neutral LJP-1,acidic LJP-2 and acidic LJP-3)with significant in vitro and in vivo anti-inflammatory activities from the flowers of Lonicera japonica.The three polysaccharides differed in chemical composition,molecular weight(Mw)distribution,glycosidic linkage pattern,functional groups and morphology.They exhibited excellent protective effects(in a dose-dependent manner)in lipopolysaccharide-injured RAW264.7 macrophages and Cu SO4-damaged zebrafish via reducing NO production and inhibiting the overexpressions of inflammation-related transcription factors,inflammatory proteins and cytokines in the NF-κB/MAPK signaling pathways.Their antiinflammatory effects varied owing to their different molecular characteristics and chemical compositions.Overall,LJP-2 at 400μg/m L was the most effective.LJP-2 consisted mainly of→5)-α-L-Araf(1→,→4)-α-LGalp A(1→and→2)-α-L-Rhap(1→residues with terminal T-β-D-Glcp.Thus,honeysuckle flowers are good sources of anti-inflammatory polysaccharides,and precise fractionation enables the production of potent antiinflammatory agents for the development of functional foods and healthcare products.
基金Anglo American and Knowledge Center for Biodiversity for financial supportthe research funding agencies CNPq(Conselho Nacional de Desenvolvimento Científico e Tecnológico)+2 种基金scholarship from CNPq(151341/2023-0,150001/2023-1)FAPEMIG(Fundação de AmparoàPesquisa do Estado de Minas Gerais)Peld-CRSC 17(Long Term Ecology Program-campo rupestre of Serra do Cipó)。
文摘Land use change and occupation have led to modifications in the environment causing loss of biodiversity and ecosystem services throughout the planet.Some environments with high economic relevance,such as the ferruginous campo rupestre(rupestrian grassland known as Canga in Brazil),are even more susceptible to severe impacts due to their extreme habitat conditions and low resilience.The determination of reference ecosystems based on the intrinsic characteristics of the ecosystem is essential for conservation as well as to the implementation of ecological restoration.We proposed the reference ecosystem of the three main types of habitats of the ferruginous campo rupestre based on their floristic composition.We described the floristic composition of each habitat and evaluated the physicochemical properties of the soils and the relationship between plants and soils.All three habitats showed high diversity of plant species and many endemic species,such as Chamaecrista choriophylla,Cuphea pseudovaccinium,Lychnophora pinaster,and Vellozia subalata.The distribution of vegetation was strongly related with the edaphic characteristics,with a set of species more adapted to high concentration of base saturation,fine sand,organic carbon,and iron,while another set of species succeeded in more acidic soils with higher S and silt concentration.We provide support for the contention that the ferruginous campo rupestre is a mosaic of different habitats shaped by intrinsic local conditions.Failure to recognize the floristic composition of each particular habitat can lead to inappropriate restoration,increased habitat homogenization and increased loss of biodiversity and ecosystem services.This study also advances the knowledge base for building the reference ecosystem for the different types of ferruginous campo rupestre habitats,as well as a key database for highlighting those species contribute most to community assembly in this diverse and threatened tropical mountain ecosystem.
基金financially supported by the National Key Research and Development Program of China(2021YFC3100405)the Science and Technology Basic Works Program of the Ministry of Science and Technology of China(2013FY111200)+2 种基金the Guangdong Provincial Special Fund for Natural Resource Affairs on Ecology and Forestry Construction(GDZZDC20228704)the National Natural Science Foundation of China(32070222)the National Science Foundation of USA(DEB-1342754 and DEB-1856318)。
文摘Despite much research in the field of island biogeography,mechanisms regulating insular diversity remain elusive.Here,we aim to explore mechanisms underlying plant species-area relationships in two tropical archipelagoes in the South China Sea.We found positive plant species-area relationships for both coral and continental archipelagoes.However,our results showed that different mechanisms contributed to similar plant species-area relationships between the two archipelagoes.For coral islands,soil nutrients and spatial distance among communities played major roles in shaping plant community structure and species diversity.By contrast,the direct effect of island area,and to a lesser extent,soil nutrients determined plant species richness on continental islands.Intriguingly,increasing soil nutrients availability(N,P,K)had opposite effects on plant diversity between the two archipelagoes.In summary,the habitat quality effect and dispersal limitation are important for regulating plant diversity on coral islands,whereas the passive sampling effect,and to a lesser extent,the habitat quality effect are important for regulating plant diversity on continental islands.More generally,our findings indicate that island plant species-area relationships are outcomes of the interplay of both niche and neutral processes,but the driving mechanisms behind these relationships depends on the type of islands.
基金Supported by National Natural Science Foundation of China (82360716).
文摘Lentinula edodes is the second largest edible mushroom in the world and is widely used as food and medicine.Modern research shows that lentinan(LNT)is the main active component of L.edodes.It has anti-cancer,treatment of diabetes,intestinal protection,anti-inflammatory,anti-oxidation,anti-aging,hepatoprotective,immune-regulating effects.In this review,the biological activity,action mechanism and structure-activity relationship of LNT in recent years are reviewed.On this basis,the existing problems were discussed,and the future research and application of LNT were prospected.Finally,it is hoped that this review will promote the in-depth study of LNT and provide a reference for its development as a drug and functional food.
基金Scientific and Technological Research Project of Chongqing Municipal Education Commission:Evaluation and Optimization of Planning and Implementation of Community Day Care Centers from the Perspective of Subject-Object Relationship(Project number:KJQN202301901).
文摘Through literature review,we found that evaluations of urban planning implementation often focus narrowly on either the subject(stakeholders)or the object(projects),while micro-level aspects such as site selection and construction are primarily considered within the context of planning implementation.There is insufficient research on the evaluation of implementation.Community daycare centers play a crucial role in the community home care model,yet there is relatively little research on their usage efficiency,satisfaction levels,and spatial evaluation of planning implementation.Based on the theoretical understanding of the human environment,including the subject,object,and their interactions,an evaluation system for the planning and implementation of community day care centers was constructed,incorporating subjective evaluation,objective evaluation,and comparative analysis.
基金Project supported by the National Natural Science Foundation of China.
文摘QSARs (Quantitative structure-activity relationships) can provide correlations between the toxicity of a chemical and the physicochemical descriptors of the chemical. They can stimulate the development of toxicity data by allowing estimations of toxicity to an organism to be made based on easily measured or calculated characteristics. In this note, we studied structure-activity relationships of chlorobenzenes, nitrobenzenes, anilines, phenols,
基金Project supported by the National Natural Science Foundation of China.
文摘The use of quantitative structure-activity relationships (QSARs) started with the research into drugs and pesticides. It can be applied to predicting biological activity of new organic compounds from their molecular structure,or from their physicochemical parameters, andto direct synthesis of new drug and pesticide.
基金Project(No.31071501)supported by the National Natural Science Foundation of China
文摘Fatty acids and derivatives(FADs)are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay.Monoglycerides of fatty acids were the most potent class of fatty acids,among which monotridecanoin possessed the most potent antimicrobial activity.The conventional quantitative structure-activity relationship(QSAR)and comparative molecular field analysis(CoMFA)were performed to establish two statistically reliable models(conventional QSAR:R2=0.942,Q 2 LOO=0.910;CoMFA:R 2=0.979,Q 2=0.588,respectively).Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structureactivity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents.
基金supported by the National High Technology Research and Development Program of China (Grant No. 2006AA06Z424)the National Natural Science Foundation of China (Grant No. 20737001)
文摘Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin.The Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) model based on ligand-receptor docking is established between 20 flavonoids and estrogen receptor alpha (ERα),which may provide further theoretical basis for research on the relationship between flavones and estrogen.Comparative molecular field analysis (CoMFA) was employed and the best results of cross-validation and non cross validation were 0.845 and 0.988,respectively.Correspondingly,molecular similarity index analysis (CoMSIA) was employed and the results of cross-validation and non cross validation were 0.670 and 0.990,respectively.The CoMFA/CoMSIA and docking results reveal the structural features for estrogen activity and key amino acid residues in binding pocket,and provide an insight into the interaction between the ligands and these amino acid residues.