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

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 inhibito...

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Detalles Bibliográficos
Autores principales: Pu, Yinglan, Liu, Hui, Zhou, Yeheng, Peng, Jiale, Li, Yaping, Li, Penghua, Li, Yingying, Liu, Xingyong, Zhang, Li
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Singapore 2017
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5481271/
https://www.ncbi.nlm.nih.gov/pubmed/28577290
http://dx.doi.org/10.1007/s13659-017-0126-x
Descripción
Sumario: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: [Image: see text]

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