In Silico Screening of Neuro Protective Activity of 9, 12, 15-Octadecatrienoic Acid, Hexadecanoic Acid and 3, 7, 11, 15 -Tetramethyl-2-Hexadecen-1-Ol in Sargassum Wightii (Brown Seaweed) Collected from Gulf Of Mannar, Tamilnadu, India
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.