Abstract

INSILICO SCREENING STUDIES FOR THE IDENTIFICATION OF NOVEL INHIBITOR IN CARDIOVASCULAR DISEASES BY DRUG BANK DATABASE

M. Padmavathi

ABSTRACT

Cardiovascular disease is the leading cause of deaths worldwide. Cardiovascular deaths and diseases have increased at a fast rate in lowand middle-income countries. HMGR catalyzes the synthesis of cholesterol. There are some naturally occurring inhibitors for CVD but affects the vascular and cardiac function. There are some proteins show correlation with dysfunction and cardiovascular risk, together with the associations between cardiac risk factors and protein levels, strong relationships which qualifies as a potential therapeutic target. By using virtual screening methods and Insilco tools, the induced fit of the active site upon binding of a known inhibitor was analyzed. The derived pharmacophore features were used to dock nearly 1000 molecules generated by Drug Bank databases. Binding affinity of the lead candidates obtained by docking were compared to that of the known inhibitors and found the best and much lower one. In the present article a series of 3 novel molecules i.e., lead compounds were identified which Fosampenavir was more effective as therapeutic agent to modulate the heart diseases associated with protein Fluvastatin levels.

Keywords: CVD, HMGR, Virtual screening, Docking, Target proteins, Novel Inhibitor.