Key result
Compound (1) showed a stronger binding energy (-167.702 kcal/mol) against the factor Xa enzyme compared to the reference rivaroxaban (-149.661 kcal/mol) in molecular docking studies.
Why the study?
Currently approved factor Xa inhibitors have a wide variety of side effects, necessitating the development of new anticoagulants.
Absolute Event Rate: -167.702% vs -149.661%
In silico molecular docking suggests compound (1) has stronger binding affinity to factor Xa than rivaroxaban, identifying it as a potential novel anticoagulant candidate.
Requires experimental validation before clinical consideration; leaves open advancement of safer factor Xa inhibitors.
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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صباغ et al. (2022) studied Factor Xa inhibition. Compound (1) [5-hydroxy-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,7-bis(phenylmethoxy)chromen-4-one] vs. Rivaroxaban was evaluated on Binding energy against 2w26 enzyme (kcal/mol). Compound (1) showed a stronger binding energy (-167.702 kcal/mol) against the factor Xa enzyme compared to the reference rivaroxaban (-149.661 kcal/mol) in molecular docking studies.
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