In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking
Pu, Yinglan | Liu, Hui | Zhou, Yeheng | Peng, Jiale | Li, Yaping | Li, Penghua | Li, Yingying | Liu, Xingyong | Zhang, Li
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.
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