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Natural Inhibitors of HMG‐CoA Reductase—An Insilico Approach Through Molecular Docking and Simulation Studies

Plant products have always been considered for many important metabolic disorders due to its abundant medicinal properties. Alarming adverse effects of overuse of statins has been reported for patients with dyslipidemia. This study was aimed to identify compounds with potent anti‐dyslipidemic property from selected plants and analyze them for their efficiency in binding with HMG‐CoA reductase, a key enzyme in lipid metabolism. The docking studies indicate rutin as the best compound that can inhibit HMG‐CoA reductase as it had strong binding affinity to the enzyme. The molecular dynamics simulation studies confirmed the stability of the HMG‐CoA reductase–rutin complex. RMSD, RMSF, Rg, H‐bond results indicated that the HMG‐CoA reductase–rutin complex is highly stable. Presently, statins are not preferred for individuals with pre‐existing liver disease. Our study identified rutin as a promising lead compound which could be further developed into an anti‐dyslipidemic molecule. Our results will be a good starting point for future experimental and clinical studies and if the results from such studies match international standards plant derived rutin might emerge as a good alternative to statins. J. Cell. Biochem. 118: 52–57, 2017. © 2016 Wiley Periodicals, Inc.