<i>In silico</i> Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking

doi:10.1007/s13659-017-0126-x

Natural Products and Bioprospecting

2017, Vol. 7

Issue (3) : 249-256 DOI: 10.1007/s13659-017-0126-x

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

Yinglan Pu, Hui Liu, Yeheng Zhou, Jiale Peng, Yaping Li, Penghua Li, Yingying Li, Xingyong Liu, Li Zhang

School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, China

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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.

Keywords FXa Thrombotic diseases Pharmacophore Docking

Fund:We gratefully thank financial assistance from the Science and Technology Innovation Talent Project of Sichuan province (Grant number 2016073).

Issue Date: 06 February 2018

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

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Yinglan Pu,Hui Liu,Yeheng Zhou, et al. In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking[J]. Natural Products and Bioprospecting, 2017, 7(3): 249-256.

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http://npb.kib.ac.cn/EN/10.1007/s13659-017-0126-x OR http://npb.kib.ac.cn/EN/Y2017/V7/I3/249

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