Cognitive impairment occurring through the disintegration of acetylcholine causes neurodegenerative disorders. Seed weeds possess neuroprotective action due to the presence of several bioactive compounds which have nutritional and anti-oxidant properties. The research involves screening, docking molecules, simulating molecular dynamics (MD), and investigating the free energy of Gelidiella acerosa phytoconstituents from red algae habituating in south India. The genes of interest are acetylcholinesterase (ACHE) and butylcholinesterase (BCHE) which are responsible for the degradation of acetylcholine, resulting in cognitive decline. Proteins of the ACHE and BCHE genes with PDB IDs 1QTI and 1P0P have been chosen for the docking study, respectively. The binding energies of protein 1QTI, of the docking were compared with the standard of rivastigmine, with the test molecules of 2-pentadecanone, 6, 10, 14-trimethyl, eicosanoic acid, and linalyl acetate. MD Simulation for 1QTI has been performed for rivastigmine and 2-pentadecanone, 6, 10, and 14-trimethyl, and the root mean square deviation graphs demonstrate that the residual variations for the test compounds were comparable to those of rivastigmine. Furthermore, the residual compactness of the 2-pentadecanone, 6, 10, and 14-trimethyl docked complex with rivastigmine is demonstrated by the radius of gyration (Rg) data. The reported Π–Π interactions with TYR A 334 and active AchE inhibition observed for donepezil are present in the test of our compound of 2-pentadecanone, 6, 10, and 14-trimethyl as well. Thus, through the binding with AchE, 2-pentadecanone, 6, 10, and 14-trimethyl with ACHE target, it is envisaged that this compound could serve as a potential inhibitor of ACHE. Based on these findings, the present study shows that 2-pentadecanone, 6, 10, and 14-trimethyl-derived piperidone and pyrrole derivatives could be evaluated further for their potential use in Alzheimer and other neurodegenerative diseases.. KEYWORDS :2-Pentadecanone, 6, 10, 14-trimethyl and Eicosanoic acid derived Piperidone and Pyrrole, Gelidelia acerosa, Design, Thermodynamic studies, Neurodegenerative targets.
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