Keene Louise D. L. Topacio, L. Tayo, A. Magpantay, A. P. Adornado
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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.","PeriodicalId":281523,"journal":{"name":"International Journal of Pharma Medicine and Biological Sciences","volume":"17 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Docking of Mycosporine-Like Amino Acid Analogs in Neuroreceptors – GABAA, GABAB, DRD1, 5-HT3, and nAChR as Potential Drug Candidate for Neuropharmacology\",\"authors\":\"Keene Louise D. L. Topacio, L. Tayo, A. Magpantay, A. P. 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引用次数: 0
摘要
本研究的目的是利用Accelrys Discovery Studio 2.5通过分子对接,鉴定和评估真菌孢素样氨基酸(MAA)类似物与GABA A型受体相关蛋白(GABARAP)、多巴胺受体D1 (DRD1)、GABAB、5-羟色胺3型(5-HT3)和烟碱乙酰胆碱受体(nAChR)的结合特性,作为潜在的神经药理学候选药物。根据Andreguetti等人的工作,对微波促进合成的maa类似物和RCSB蛋白质数据库收集的蛋白质受体进行制备、定义和模拟,使用分子对接软件实现对接算法和受体-配体相互作用协议,计算对接配体与蛋白质受体的结合能和熵。根据计算的结合能和熵能值,发现maa -囊肿和其他maa -类似物是相容的,有利的,热力学自发的,作为受体GABARAP的候选药物的新型配体。基于负结合能值的大小,当相同的类似物与具有特定配体的受体对接时,观察到竞争和特异性。由于传统的药物发现实验方法需要很长时间,因此并不是所有的事情都可以通过实验证明,因此利用分子对接软件,筛选和发现各种神经药理学疾病的潜在候选药物变得更快、更容易,而且成本相对较低。
Molecular Docking of Mycosporine-Like Amino Acid Analogs in Neuroreceptors – GABAA, GABAB, DRD1, 5-HT3, and nAChR as Potential Drug Candidate for Neuropharmacology
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, 5Hydroxytryptamine 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.