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- W2953563500 abstract "Cardiovascular diseases are currently the leading cause of death globally. As such, global efforts have shifted the spotlight to thrombosis which form the underlying pathology of the many cardiovascular disorders. Clinically available anti-coagulant drugs are mostly associated with a high risk of severe bleeding complications and are also shown to interfere with the physiological hemostasis. Several reports have revealed that targeting β-FXIIa with the aim of countering thrombosis without interfering with the homeostatic stability of the body is a viable approach in anticoagulant. The recent release of the an X-ray crystal structure its activated conformation serves as a boost for in silico interventions. In this study we aim to identify potential inhibitors of β-FXIIa that may elicit enhanced inhibitory activity relative to existing anti-thrombotic agents. Molecular docking and virtual screening were employed to screen for potential inhibitors from the ZINC database, based on the interacting pharmacophoric features of Benzamidine, a serine protease towards β-FXIIa. Three potential inhibitors ZINC63696130, ZINC63406068 and ZINC64604295 were identified and were shown exhibited favorable binding affinity towards β-FXIIa. Also these compounds exhibited favorable pharmacokinetic properties and passed as drug-like compounds. A further exploration of these compounds could lead the discovery of novel inhibitors of β-FXIIa with enhanced therapeutic properties." @default.
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- W2953563500 date "2019-03-24" @default.
- W2953563500 modified "2023-09-25" @default.
- W2953563500 title "Identification of Potential Inhibitors of Human β-FXIIa as an Alternative to Current Anti-Thrombotic Therapy: A Pharmacophore-based Virtual Screening Approach" @default.
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