AN IN-SILICO STUDY OF SOME NATURAL AND SYNTHETIC COMPOUNDS AS POTENTIAL INHIBITORS FOR FACTOR XA

صباغ, غالية; AlBeik, Lara; Hadid, Ibrahim

doi:10.21608/bfsa.2022.271593

AN IN-SILICO STUDY OF SOME NATURAL AND SYNTHETIC COMPOUNDS AS POTENTIAL INHIBITORS FOR FACTOR XA

Document Type : Original Article

Authors

¹ Aleppo University

² Department of Pharmaceutical Chemistry and Quality Control, Faculty of Pharmacy, Aleppo University, Syria

³ Department of surgery, Faculty of Medicine, Aleppo University, Syria.

10.21608/bfsa.2022.271593

Abstract

Recent research has demonstrated the significance of factor Xa and its inhibitors as a possible treatment approach. Since currently approved drugs have a wide variety of side effects, new anticoagulants must be developed. So, the goal of this in silico research is to find molecules that may act as factor Xa inhibitors.
The structure of factor Xa (2w26) was obtained from the Protein Data Bank database, while the structures of the organic compounds were obtained from the ZINC database or via other means. In order to verify the anti-factor Xa action of these chemical compounds, iGemDock program was used to perform molecular docking.
The compound (1) [5-hydroxy-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,7-bis(phenylmethoxy)chromen-4-one] showed the best interaction value against the 2w26 enzyme, and the binding energy was (–167.702 kcal/ mol); whereas the reference rivaroxaban was (–149.661 kcal/mol). These results lead to suggest new organic compounds as factor Xa inhibitors and further in vitro studies are required to confirm.

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