In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking

作     者：Yinglan Pu Hui Liu Yeheng Zhou Jiale Peng Yaping Li Penghua Li Yingying Li Xingyong Liu Li Zhang 

作者机构：School of Chemical EngineeringSichuan University of Science&EngineeringZigongChina 

出 版 物：《Natural Products and Bioprospecting》 (应用天然产物（英文）)

年 卷 期：2017年第7卷第3期

页      面：249-256页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 070303[理学-有机化学] 0710[理学-生物学] 0832[工学-食品科学与工程（可授工学、农学学位）] 1007[医学-药学(可授医学、理学学位)] 1004[医学-公共卫生与预防医学(可授医学、理学学位)] 1002[医学-临床医学] 1001[医学-基础医学(可授医学、理学学位)] 0817[工学-化学工程与技术] 0703[理学-化学] 0901[农学-作物学] 0902[农学-园艺学] 

基　　金：the Science and Technology Innovation Talent Project of Sichuanprovince (Grant number 2016073) 

主　　题：FXa Thrombotic diseases Pharmacophore Docking 

摘      要：Coagulation Factor Xa(FXa)is the crucial enzyme at the convergent point of the intrinsic and extrinsic coagulation *** inhibition of FXa is an effective approach against thrombotic *** the present study,a specific strategy is reported to discover 10 novel FXa inhibitors based on ligand-based(pharmacophore)virtual screening and molecular docking analysis from a dataset of specs(containing 220000 molecules).The binding modes analysis provide insights into the contribution of particular structural moieties of the compounds towards their activity against FXa,and 10 novel structural compounds were discovered as potent candidate *** work could be helpful in further design and development of FXa inhibitors.