A computational study on binding affinity of Bio-flavonoids on the crystal structure of 3-hydroxy-3-methyl-glutaryl-CoA reductase - An insilico molecular docking approach

Karthik Dhananjayan; Khairunnisa Kalathil; Arunachalam Sumathy; Palanisamy Sivan; y

Abstract

A computational study on binding affinity of Bio-flavonoids on the crystal structure of 3-hydroxy-3-methyl-glutaryl-CoA reductase - An insilico molecular docking approach

Author(s): *Karthik Dhananjayan, Khairunnisa Kalathil, Arunachalam Sumathy, Palanisamy Sivanandy

Hyperlipidaemia is one of the etiological factor in the development of cardiac disoders. Many traditional plants have been reported to reduce the level of harmful cholesterol. We have studied the binding affinity of some selective bioflavonoids towards HMGCoA reducatse , an enzyme responsible for rate limiting step in mevalonate pathway. Insilico docking studies were performed using Autodock 4.2, to evaluate the binding affinity of bio-flavonoids like (-)-epiafzelechin,2',3,5,6',7 Pentahydroxyflavanone, 3-Dehydrokievitone,2'-Hydroxygenistein, 3,7-ODiacetylpinobanksin, 3-O-Acetylpinobanksin, 4'-Hydroxywogonin,Acacetin, on crystal structure of 3-hydroxy-3- methyl-glutaryl-CoA reductase . Among them 2,3-Dehydrokievitone shows lowest binding energy (-8.29 kcal/mol). Atorvastatin was used as standard showing free energy of binding -6.14 kcal/mol. Binding site analysis shows interactions with amino acid residues like LYS691, ASP690, VAL805, ASN658, ILE762, ALA768, ASP767, GLY808, MET655, ASP767, GLY656. Analysing binding sites and free energy of binding produced, explains the importance of bioflavonoids in targeting 3-hydroxy-3-methyl-glutaryl-CoA reductase inhibition in the treatment of hyperlipidemia next to statins and other drugs in future.

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