MOLECULAR DOCKING STUDIES OF PHYTOCONSTITUENTS IDENTIFIED IN CINNAMOMUM VERUM AND CORIANDRUM SATIVUM ON HMG CoA REDUCATSE – AN ENZYME TARGET FOR ANTIHYPERLIPIDEMIC ACTIVITYAbstract
Obesity refers to abnormal or excessive fat accumulation in the human body which results in health risk. The aim and objective of the present study is to perform in-silico docking analysis of the phytoconstituents identified in two medicinal plants namely Cinnamomum verum (cinnamaldehyde, eugenol, cinnamyl acetate, caryophyllene and cinnamic acid) and Coriandrum sativum (nerolidol, geranyl acetate, decanol and linalool) on HMG CoA reductase an eznynme target for antihyperlipidemic activity. The phytoconstituents of the medicinal plants were retrieved from pubchem chemical database. The target for docking study is selected as 3-hydroxy-3-methylglutaryl-coenzyme A (HMG CoA reductase). The 3D protein structure of the enzyme HMG CoA Reductase is obtained from Protein Data Bank [PDB ID: 3CCT]. In-silico docking analysis was performed by using Molegro virtual docker (MVD). The parameter used for docking analysis are MolDock score, Rerank score and hydrogen bond interactions. The docking score and the binding pattern of the phytoconstituents are compared against the standard drugs. The MolDock score of standard drugs atorvastatin, pitavastatin and simvastatin was found to be 182.685, -145.191 and -124.657 respectively. The MolDock score of phytoconstituents e – nerolidol, geranyal acetate, cinnamyl acetate and eugenol was found to be -90.2398, -88.2053, -81.3754 and -79.4759 respectively. It was found that the investigated phytoconstituents showed potent inhibiting activity as compared to that of the standard drugs as MolDock score directly reflects potential binding to the enzyme. The studied phytoconstituents show promise as antihyperlipidaemic leads and justify antiobesity claims of their source plants Cinnamomum verum and Coriandrum sativum.
R. C. Mavillapalli, S. Jeyabalan* and S. Muthusamy
Department of Pharmacology, Faculty of Pharmacy, Sri Ramachandra University, Porur, Chennai , Tamil Nadu, India.
03 April, 2017
24 June, 2017
20 July, 2017
01 October, 2017