A Series of Natural Flavonoids as Thrombin Inhibitors: Structure-activity relationships

• Published in: Thrombosis research Vol. 126; no. 5; pp. e365 - e378
• Main Authors: Liu, Li, Ma, Hongyue, Yang, Nianyun, Tang, Yuping, Guo, Jianming, Tao, Weiwei, Duan, Jin'ao
• Format: Journal Article
• Language: English
• Published: United States Elsevier Ltd 01.11.2010
• Subjects: Animals; Crystallography, X-Ray; Flavonoids; Flavonoids - chemistry; Flavonoids - pharmacology; Hematology, Oncology and Palliative Medicine; Humans; Male; Models, Molecular; Rabbits; Structure-Activity Relationship; Structure-activity relationships; Thrombin - antagonists & inhibitors; Thrombin - chemistry; Thrombin inhibitors; MolDock; Flavonoids; structure-activity relationships; traditional Chinese medicines; MD; SARs; MVD; Thrombin inhibitors; TCM; Molegro Virtual Docker; Structure-activity relationships
• ISSN: 0049-3848; 1879-2472
• DOI: 10.1016/j.thromres.2010.08.006

Abstract A series of natural flavonoids has been evaluated as potential inhibitors of thrombin using the optimized method of thrombin time. Myricetin and quercetin have shown to be the best thrombin inhibitors tested. In order to investigate the thrombin recognition of the most active and selective compounds, a molecular modeling study has been performed using available Protein Data Bank (PDB) structures as receptor models for docking experiments. Structure-activity relationships of flavonoids (SARs) on thrombin would facilitate the design of chemical compounds with higher potency to serve as potential thrombin inhibitors, and provide information for the exploitation and utilization of flavonoids as thrombin inhibitors for thrombotic disease treatment.