GC-MS ANALYSIS AND PREDICTION OF BIOLOGICAL ACTIVITIES USING MOLECULAR DOCKING OF CODIUM DECORTICATUM (WOODWARD) M. HOWE AGAINST CANCER

Objective: The objective of this study was to analyze the phytochemicals and the prediction of biological activities in the petroleum ether extract of marine green macro alga Codium decorticatum (Woodward) M. Howe (Green algae) collected from Mandapam, Tamil Nadu, India. Methods: The characterization of biochemical was done by gas chromatography–mass spectroscopic (GC-MS) spectra analysis and the biological activities were analyzed using the Prediction of Activity Spectra for Substances (PASS) technique. Results: GC-MS spectral analysis showed a prevailing compound 1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester (100%) with retention time of 22.33 min. The PASS result showed 1,933 different kinds of biological activities, namely, anti-cancer (93.5%), anti-seborrheic (89.4%), antieczematic (81.2%), anti-hypercholesterolemic (81.5%), antiviral (81.2%), insulin promoter (79.4%), and anti-inflammatory (77.8%). Conclusion: The present study confirmed the inter-molecular hydrogen bonding of the bioactive compound 1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester with the active site of ARF6 (PDB ID 2w83) and the binding energy is −7.49 kcal/mol. Four hydrogen bond interactions were present at GLY80, THR81, GLY80, and GLY80 at the active site.