IDENTIFICATION AND OPTIMIZATION OF BINDING SITE FOR AN ACTIVE METABOLITE OF CLOPIDOGREL, PRASUGREL AND TICLOPIDINE ON RECEPTOR P2Y12Abstract
In this article, an attempt was made to develop molecular docking studies on active metabolites of Prasugrel, Clopidogrel, and Ticlopidine acting as protein P2Y12 inhibitors. Molecular docking analysis was performing by using autodock version 4.3 adjoin with discovery studio to better understand the interactions between P2Y12 targets and inhibitors in this series. Hydrophobic and hydrogen bond interactions lead to the identification of active binding sites of P2Y12 protein in the docked complex, signifying the affection of active Metabolite of Prasugrel is more than other active metabolites of ticlopidine and clopidrogrel. The present study may lead to the discovery of therapeutically potent agents against clinically very important cardiovascular disorders, including arterial thrombosis, Hypertension, embolism etc. cardiac diseases. Hence the computer-aided drug design docking model proposed in this work can be employed to design the metabolites of Clopidogrel, Prasugrel, and Ticlopidine with specific P2Y12 inhibitory activity and futuristic active metabolites possibilities.
P. R. Devhare *, S. Jain, G. Sonwane, V. Borkar and R. Diwre
Department of Pharmaceutical Chemistry, Rajarshi Shahu College of Pharmacy, Buldhana, Maharashtra, India.
20 August 2019
28 January 2021
19 May 2021
01 August 2021