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

被引：4

作者：

Pu Y. ^{[1
]}

Liu H. ^{[1
]}

Zhou Y. ^{[1
]}

Peng J. ^{[1
]}

Li Y. ^{[1
]}

Li P. ^{[1
]}

Li Y. ^{[1
]}

Liu X. ^{[1
]}

Zhang L. ^{[1
]}

机构：

[1] School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong

来源：

Natural Products and Bioprospecting | 2017年 / 7卷 / 3期

关键词：

Docking; FXa; Pharmacophore; Thrombotic diseases;

D O I：

10.1007/s13659-017-0126-x

中图分类号：

学科分类号：

摘要：

Abstract: Coagulation Factor Xa (FXa) is the crucial enzyme at the convergent point of the intrinsic and extrinsic coagulation pathways. The inhibition of FXa is an effective approach against thrombotic diseases. In 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 molecules. This work could be helpful in further design and development of FXa inhibitors. Graphical Abstract: [Figure not available: see fulltext.]. © 2017, The Author(s).

引用

页码：249 / 256

页数：7

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