Abstract
MOLECULAR DOCKING STUDY OF ISOLATED PHYTOCONSTITUENTS FROM BOUGAINVILLEA GLABRA AND MUCUNA PRURIENS

Rakam Gopi Krishna and Raja S.*

ABSTRACT

Cardiovascular diseases are common and result in much of mortality of people throughout the world. Myocardial infarction is particularly formidable in cardiovascular disease case. Natural products isolated from plants have played an imperative role in discovery of drugs against various diseases of heart. In silico docking techniques are being used to investigate the complementarily at the molecular level of a ligand and a protein target. Each of the natural compounds was docked with associated proteins individually, to determine the best binding affinity using Autodock4.2. Four different phytoconstituents like quercetin 3-β-D-glucoside, hesperetin 7-rutinoside, genistein 4-β-D-glucopyranoside and β-sitosterol β-D-glucoside were isolated from Bougainvillea glabra and Mucuna pruriens which were carried out for docking study. The present work was premeditated to assess the phytoconstituents based on their capability to bind with cardiovascular disarray receptors such as PKR1 (5KJY), C protein (1B09) and G Protein (3N7S). In the result, the compound quercetin 3-β-D-glucoside was found to possess highest binding affinity with energy of -8.582 towards the receptor PKR1 (Prokineticin receptor-1). Simultaneously, other ligands such as hesperetin-7-rutinoside (-7.037), genistein 4-β-D-glucopyranoside (-4.386) and β-sitosterol β-D-glucoside (-6.838) were shown low binding affinity towards the active site of the receptors like C protein (1B09), and G Protein (3N7S), respectively. The binding energy values towards Cprotein (1B09) for the ligands quercetin 3-β-D-glucoside, hesperetin-7-rutinoside, genistein 4-β-D-glucopyranoside and β-sitosterol β-D-glucoside were found to be -6.362, -5.071, -4.326 and -4.034 respectively. The binding energy values of all the ligands towards G protein (quercetin 3-β-D-glucoside -5.182, hesperetin-7-rutinoside -4.022, genistein 4-β-D-glucopyranoside -3.486 and β-sitosterol β-D-glucoside -3.123) were found to be comparatively less than other two receptors. Most of the drugs currently used for the treatment of heart related diseases produce side effects, and hence, study focused on plant-based compounds, which exhibit the less poisonous effect. In the current docking study a ligand quercetin 3-β-D-glucoside revealed the best fitness score with PKR1 (5KJY) receptor.

Keywords: Cardiovascular diseases, in silico studies, C Protein, Ligand, Docking study.


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