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Molecular Docking of Mycosporine-Like Amino Acid Analogs in Neuroreceptors – GABAA, GABAB, DRD1, 5-HT3, and nAChR as Potential Drug Candidate for Neuropharmacology

Keene Louise D. L. Topacio, Lemmuel L. Tayo, Alvin Edwin A. Magpantay, and Adonis P. Adornado
School of Chemical, Biological, and Materials Engineering and Sciences, Mapúa University, Manila 1002, Philippines
Abstract—The objective of this study is to identify and assess the Mycosporine-like Amino Acid (MAA) analogs binding properties with GABA Type A Receptor-Associated Protein (GABARAP), Dopamine Receptor D1 (DRD1), GABAB, 5-Hydroxytryptamine Type 3 (5-HT3) and Nicotinic Acetylcholine Receptor (nAChR) through molecular docking using Accelrys® Discovery Studio 2.5 as potential drug candidate for neuropharmacology. The microwave promoted synthesized MAA-analogs adapted from the work of Andreguetti et al. and the protein receptors gathered through RCSB Protein Data Bank were prepared, defined, and simulated using a molecular docking software implemented with docking algorithms and receptor-ligand interactions protocols to calculate the binding and entropic energies of the docked ligand unto protein receptors. The MAA-cyst and other MAA-analogs were found to be compatible, favorable, thermodynamically spontaneous, and novel ligand as candidate drugs for the receptor, GABARAP based on the calculated binding and entropic energy values. Competitions and specificity have been observed when same analogs were docked unto a receptor having a specific ligand based on the magnitudes of the negative binding energy values. With the use of molecular docking software, the screening and discovery of potential drug candidate for various neuropharmacological disorders have become faster, easier, and relatively low-cost since not everything can be proved experimentally as traditional experimental methods for drug discovery takes a long time.

Index Terms—GABARAP, GABAB, DOPA1, 5-HT3, nAChR, molecular docking, mycosporine-like amino acid, neuroreceptors

Cite:Keene Louise D. L. Topacio, Lemmuel L. Tayo, Alvin Edwin A. Magpantay, and Adonis P. Adornado, "Molecular Docking of Mycosporine-Like Amino Acid Analogs in Neuroreceptors – GABAA, GABAB, DRD1, 5-HT3, and nAChR as Potential Drug Candidate for Neuropharmacology," International Journal of Pharma Medicine and Biological Sciences, Vol. 8, No. 2, pp. 58-64, April 2019. doi: 10.18178/ijpmbs.8.2.58-64

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