European Journal of Biomedical and Pharmaceutical Sciences

GC-MS ANALYSIS AND MOLECULAR DOCKING STUDY OF PHYTOCHEMICAL CONSTITUENTS OF LIMNOPHILA HETEROPHYLLA AND MICHELIA CHAMPACA AGAINST HEPATOCARCINOMA RECEPTORS

Raja Sundararajan* and Ravindranadh Koduru

ABSTRACT

Hepatocarcinomo endures to be a worldwide killer, despite the massive amount of research and rapid developments seen during the past decade. Natural products notorious and isolated from plants have played an imperative role in discovery of drugs against various liver diseases. In silico docking techniques are being used to investigate the complementarily at the molecular level of a ligand and a protein target. The study was designed to determine the phytoconstituents in Limnophila heterophylla & Michelia champaca by GC-MS analysis and selected phytoconstituents binding affinity were identified through docking analysis. In the present study, GC-MS analysis of whole plant of ethanol extracts of Limnophila heterophylla and Michelia champaca was performed individually and selected compounds [3R, 4aR, 5S, 6S, 6aS, 10S, 10aR, 10bS)-6, 10, 10b- trihydroxy-3, 4a, 7, 7, 10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate; (1S, 2R, 4aS, 6aR, 6aS, 6bR, 8aR, 10S, 12aR, 14bS)-10-Hydroxy-1, 2, 6a, 6b, 9, 9, 12a-heptamethyl-2, 3, 4, 5, 6, 6a, 7, 8, 8a, 10, 11, 12, 13, 14b-tetradecahydro-1H-picene-4a-carboxylic acid; 4-(2-Dimethylaminoethyl) phenol; and 2R, 3R)-2-(3, 4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one] were docked with three hepatocacrcinomo receptors such as CYP 450 2E-1, α-1-antitrypsin and Heme Oxygenase-I by using Auto Dock 4.2 software. This analysis revealed that ethanol extracts of Limnophila heterophylla and Michelia champaca contained terpenes, steroids, fatty acids, glycosides alkaloids, flavonoids, vitamins and amides. A specific ligand (2R, 3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one showed potential binding affinity with CYP 450 2E-1 [3KOH] and the binding energy value was found to be -8.43, whereas moderate binding affinity was observed in other two receptors of α-1-antitrypsin [1ATU] (-5.68) & Heme Oxygenase-I [1N3U] (-5.47). Further, the binding energy values of remaining ligands showed less affinity with the receptors. The present results led us to conclude that Limnophila heterophylla and Michelia champaca contains various bioactive compounds. In Docking study, a ligand (2R, 3R)-2-(3, 4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one revealed the best fitness score with CYP 450 2E-1 [3KOH] hepatocacrcinomo receptor.

Keywords: Molecular Docking, Limnophila heterophylla, Michelia champaca Hepatocarcinoma, CYP450 2E-1, ?-1-antitrypsin, Heme Oxygenase-I.