In silico drug designing for the identification of promising antagonist hit molecules against bradykinin receptor

Abstract

The Bradykinin system is concerned in the intervention and infection of the vasoconstrictor renin-angiotensin system and the vasodilators of prostacyclin and blood pressure lowering in humans. Consequently, Bradykinin antagonist's molecules have long been sought after for therapeutic intervention. This study is designed to predict the potential inhibitory compound against Bradykinin receptor (BKRB1 and BKRB2) by molecular docking and molecular dynamics study. Further the DFT calculations and Binding free Energy also calculated by prime MM-GBSA analysis. As results we found the Life Chemical (227973, 228010 and 228006) Enamine (106442 and 98932) compounds are inhibits a BKRB1 and Life Chemical (60420, 52337, and 217153) and Enamine (110650 and 41276) compounds are having inhibitory action against BKRB2. Therefore, BKRB1 and BKRB2 inhibitory compounds binding energy value range from −78.82 to 51.10 and −71.12, to –33.50 kcal/mol respectively. Furthermore, the experimental validations are essential to confirm the influence of identified compounds against the target.