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The Exploration of Medicinal Plants' Phytochemical Compounds as Potential Inhibitor Against Human α-3 Nicotinic Acetylcholine Receptors: The Insight from Computational Study

机译:药用植物植物化合物作为抗人α-3烟碱乙酰胆碱受体的潜在抑制剂的探索:计算研究的洞察

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Recent trends in health care demonstrate the significant use of herbs as preventive or therapeutic agents against multiple types of diseases, including respiratory disorder caused by cigarette smoking. Thus, in this present study, we explored the potential of medicinal plants' phytochemical compounds as an inhibitor against the human a-3 nicotinic acetylcholine receptor (NAchR). The computation prediction was performed to evaluate the energy and possible interactions among the ligands and target protein. Specifically, the 2D structure of bioactive compounds was retrieved from PubChem database. On the other hand, the protein sequences of human a-3 NAchR were obtained from Uniprot and protein database. The 3D structure was then built up through SWISS-MODEL. Additionally, protein and ligand preparation was employed to optimize the molecular interaction results. The final step of this screening through molecular docking approach was performed using data visualization and analysis. In this study, we found that there are three potential compounds as an inhibitor against a-3 NAchR based on their energy-free binding, namely, Theaflavin-3-Gallate, Asiaticoside, and Theaflavin-3,3-Digallate. Therefore, work indicates that the medicinal plants' bioactive compounds might be the potential to develop as inhibitory agents for a-3 NAchR to minimize the negative effect of nicotine.
机译:最近的医疗趋势表明草药作为针对多种类型的疾病的预防或治疗剂,包括由吸烟引起的呼吸系统疾病。因此,在本研究中,我们探讨了药用植物植物植物化合物作为抑制人A-3烟碱乙酰胆碱受体(NACHR)的抑制剂的潜力。进行计算预测以评估配体和靶蛋白之间的能量和可能的相互作用。具体地,从Pubchem数据库中检索生物活性化合物的2D结构。另一方面,人A-3 NACHR的蛋白质序列是从UNIPROT和蛋白质数据库获得的。然后通过瑞士模型建立了3D结构。另外,使用蛋白质和配体制剂来优化分子相互作用结果。通过分子对接方法进行该筛选的最后步骤是使用数据可视化和分析进行的。在这项研究中,我们发现,基于它们的无能量结合,即Theaflavin-3-gallate,AsiaticoIne和Theaflavin-3,3-Digallate存在三种潜在的化合物。因此,工作表明,药用植物的生物活性化合物可能是开发为A-3 NACHR的抑制剂的可能性,以最小化尼古丁的负面影响。

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