Drug Designing: Open Access
Open Access

Computational simulation of the effect of quantum chemical parameters on the molecular docking of HMG-CoA reductase drugs

International Conference and Expo on Drug Discovery & Designing

August 11-13, 2015 Frankfurt, Germany

Faten Mahmoud Ahmed Atlam

Posters-Accepted Abstracts: Drug Des

Abstract :

Density functional theory (B3LYP-6-31G(d)) was performed to study the effect of molecular and electronic structures, of
2-cyclopropyl-4-thiophenyl-quinoline mevalonolactones as potential hypocholesterolemic inhibitors, on their biological activities
and discuss the correlation between the inhibition efficiency and quantum chemical parameters. Molecular docking was performed
to investigate the mode of interactions between the investigated inhibitors and the active sites of the target Hydroxymethylglutaryl-
Coenzyme A (HMG-CoA) reductase. The results could suggest further structural modifications to discover more potent and selective
HMG-CoA reductase inhibitors. The catalytic active sites of HMGR have a positive electrostatic potential which is complemented
with a negative electrostatic potential of the investigated drugs to form a stabilized complex. The presence of lipophobic groups, such
as quinoline nucleus, cyclopropyl and substituted thiophenyl groups as well as a lactone moiety, is important for binding to the active
sites. A good correlation between the experimental and theoretical data confirms that the quantum chemical methods and molecular
docking studies are successful tools for enriching screening experiments aimed at the discovery of novel bioactive compounds.