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Functional and binding studies of gallic acid showing platelet aggregation inhibitory effect as a thrombin inhibitor

引用

Chinese Herbal Medicines 2022年第2期14卷 303-309页

作者： Yuxin Zhang Xing Wang Binan Lu Yanbin Gao Yanling Zhang Yatong Li Hongjuan Niu Lu Fan Zongran Pang Yanjiang Qiao Key Laboratory of Ethnomedicine of Ministry of Education School of PharmacyMinzu University of ChinaBeijing 100081China Beijing Key Lab of Traditional Chinese Medicine Collateral Disease Theory Research School of Traditional Chinese MedicineCapital Medical UniversityBeijing 100069China Key Laboratory of TCM-Information Engineer of State Administration of TCM School of Chinese Materia MedicaBeijing University of Chinese MedicineBeijing 100029China

Objective:This study was devoted to identifying natural thrombin inhibitors from traditional Chinese medicine(TCM)and evaluating its biological activity in vitro and binding ***:A combination strategy containing molecular docking,thrombin inhibition assay,surface plasmon resonance(SPR)and molecular dynamics simulation were applied to verify the study ***:Gallic acid was confirmed as a direct thrombin inhibitor with IC;of 9.07μmol/L and showed a significant inhibitory effect on thrombin induced platelet ***-based binding studies demonstrated that gallic acid interacted with thrombin with a KDvalue of 8.29μmol/*** 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/***230,Glu232,Ser235,Gly258 and Gly260 were the main amino acid residues responsible for thrombin inhibition by gallic acid,providing a mechanistic basis for further ***: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.

关键词： gallic acid molecular dynamics natural thrombin inhibitor platelet aggregation surface plasmon resonance

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