the cyp51 inhibition selectivity enhancement using the s-warfarin derivatives: a theoretical study

Warfarin is an anticoagulant medication and is used widely in medicine. unfortunately, this drug inducesserious adverse effects, especially against some other proteins. since it has significant effects on the cyp51protein function, in this study 10 warfarin derivatives were tested to investigate their ability to inhibit the cyp51function and increase the warfarin selectivity using the molecular docking simulation. the results showed that theproper orientation of the substituent on ring 2 in the binding pocket causes suitable interactions with arg97,leu366, and phe428 residues. thus, it seems that the highest inhibitory activity corresponds to the s-3-glucuronidewarfarin compound.