典型文献
Functional and binding studies of gallic acid showing platelet aggregation inhibitory effect as a thrombin inhibitor
文献摘要：
Objective:This study was devoted to identifying natural thrombin inhibitors from traditional Chinese medicine(TCM)and evaluating its biological activity in vitro and binding characteristics.Methods:A combination strategy containing molecular docking,thrombin inhibition assay,surface plas-mon resonance(SPR)and molecular dynamics simulation were applied to verify the study result.Results:Gallic acid was confirmed as a direct thrombin inhibitor with IC50 of 9.07 μmol/L and showed a significant inhibitory effect on thrombin induced platelet aggregation.SPR-based binding studies demon-strated that gallic acid interacted with thrombin with a KD value of 8.29 μmol/L.Molecular dynamics and binding free energy analysis revealed that thrombin-gallic acid system attained equilibrium rapidly with very low fluctuations,the calculated binding free energies was-14.61 kcal/mol.Ala230,Glu232,Ser235,Gly258 and Gly260 were the main amino acid residues responsible for thrombin inhibition by gallic acid,providing a mechanistic basis for further optimization.Conclusion:This study proved that gallic acid is a direct thrombin inhibitor with platelet aggregation inhibitory effect,which could provide a basis for the follow-up research and development for novel thrombin inhibitors.
文献关键词：
中图分类号：
作者姓名：
Yuxin Zhang;Xing Wang;Binan Lu;Yanbin Gao;Yanling Zhang;Yatong Li;Hongjuan Niu;Lu Fan;Zongran Pang;Yanjiang Qiao
作者机构：
Key Laboratory of Ethnomedicine of Ministry of Education,School of Pharmacy,Minzu University of China,Beijing 100081,China;Beijing Key Lab of Traditional Chinese Medicine Collateral Disease Theory Research,School of Traditional Chinese Medicine,Capital Medical University,Beijing 100069,China;Key Laboratory of TCM-Information Engineer of State Administration of TCM,School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 100029,China
文献出处：
引用格式：
[1]Yuxin Zhang;Xing Wang;Binan Lu;Yanbin Gao;Yanling Zhang;Yatong Li;Hongjuan Niu;Lu Fan;Zongran Pang;Yanjiang Qiao-.Functional and binding studies of gallic acid showing platelet aggregation inhibitory effect as a thrombin inhibitor)[J].中草药（英文版）,2022(02):303-309
A类：
Ala230,Glu232,Ser235,Gly258,Gly260
B类：
Functional,binding,studies,gallic,acid,showing,platelet,aggregation,inhibitory,effect,thrombin,Objective,This,study,was,devoted,identifying,natural,inhibitors,from,traditional,Chinese,medicine,TCM,evaluating,its,biological,activity,vitro,characteristics,Methods,combination,strategy,containing,molecular,docking,inhibition,assay,surface,plas,resonance,SPR,dynamics,simulation,were,applied,verify,result,Results,Gallic,confirmed,direct,IC50,showed,significant,induced,demon,strated,that,interacted,KD,value,Molecular,free,energy,analysis,revealed,system,attained,equilibrium,rapidly,very,fluctuations,calculated,energies,kcal,main,amino,residues,responsible,by,providing,mechanistic,basis,further,optimization,Conclusion,proved,which,could,provide,follow,up,research,development,novel
AB值：
0.537555
相似文献
机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
