Open AccessIn silico analysis and molecular docking studies of potential angiotensin-converting enzyme inhibitor using quercetin glycosides
Author(s) -
Syed Aun Muhammad,
Nighat Fatima
Publication year - 2015
Publication title -
pharmacognosy magazine
Language(s) - English
Resource type - Journals
eISSN - 0976-4062
pISSN - 0973-1296
DOI - 10.4103/0973-1296.157712
Subject(s) - protein data bank (rcsb pdb) , autodock , chemistry , quercetin , docking (animal) , angiotensin converting enzyme , in silico , stereochemistry , enalapril , glycoside , enzyme , biochemistry , pharmacology , biology , antioxidant , medicine , nursing , blood pressure , gene , endocrinology
The purpose of this study was to analyze the inhibitory action of quercetin glycosides by computational docking studies. For this, natural metabolite quercetin glycosides isolated from buckwheat and onions were used as ligand for molecular interaction. The crystallographic structure of molecular target angiotensin-converting enzyme (ACE) (peptidyl-dipeptidase A) was obtained from PDB database (PDB ID: 1O86). Enalapril, a well-known brand of ACE inhibitor was taken as the standard for comparative analysis. Computational docking analysis was performed using PyRx, AutoDock Vina option based on scoring functions. The quercetin showed optimum binding affinity with a molecular target (angiotensin-converting-enzyme) with the binding energy of -8.5 kcal/mol as compared to the standard (-7.0 kcal/mol). These results indicated that quercetin glycosides could be one of the potential ligands to treat hypertension, myocardial infarction, and congestive heart failure.