Abstract

In silico molecular docking is one of the most effective techniques to determine new ligand for proteins of identified structure and consequently take part in key function in structure-based drug. 9,12,15-Octadecatrienoic acid, Hexadecanoic acid and 3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol were identified by GC-MS study and subjected to molecular docking against identified drug target Monoamine Oxidase A (MAO-A). The ligands were isolated from Sargassum wightii. Virtual screening of 9,12,15-Octadecatrienoic acid, Hexadecanoic acid and 3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol compound showed the binding affinity towards target MAO-A. Among the different compounds, 9,12,15-Octadecatrienoic acid was best affinity than other compounds. The synthetic and computational investigations in the current work suggested that these newly identified inhibitors may possibly serve as a prominent initial point for the investigation and optimization of probable therapeutic agents targeting many diseases.

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