شماره ركورد كنفرانس :
5551
عنوان مقاله :
The CYP51 Inhibition Selectivity Enhancement Using the s-Warfarin Derivatives: A Theoretical Study
پديدآورندگان :
Darvishzadeh Fatemeh Islamic Azad University, Tehran , Karimiyan Amroabadi Marzieh Islamic Azad University, Tehran , Hekmat Azadeh Islamic Azad University-Tehran , Najafabadi Nayereh Mahdieh Islamic Azad University, Falavarjan Branch , Zare Gheshlaghi Saman University of Sistan and Baluchestan
كليدواژه :
s , Warfarin , molecular docking , CYP51 protein , Molecular Operating Environment (MOE)
عنوان كنفرانس :
رياضيات زيستي
چكيده فارسي :
Warfarin is an anticoagulant medication and is used widely in medicine. Unfortunately, this drug induces serious adverse effects, especially against some other proteins. Since it has significant effects on the CYP51 protein function, in this study 10 Warfarin derivatives were tested to investigate their ability to inhibit the CYP51 function and increase the warfarin selectivity using the molecular docking simulation. The results showed that the proper 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-glucuronide Warfarin compound.
