Rababi Deblina, Nag Anish
Bangalore, India Department of Life Sciences, Bangalore Central Campus, CHRIST (Deemed to be University).
3 Biotech. 2023 Jun;13(6):174. doi: 10.1007/s13205-023-03595-y. Epub 2023 May 10.
The current study attempted to evaluate the potential of fifty-three (53) natural compounds as Nipah virus attachment glycoprotein (NiV G) inhibitors through in silico molecular docking study. Pharmacophore alignment of the four (4) selected compounds (Naringin, Mulberrofuran B, Rutin and Quercetin 3-galactoside) through Principal Component Analysis (PCA) revealed that common pharmacophores, namely four H bond acceptors, one H bond donor and two aromatic groups were responsible for the residual interaction with the target protein. Out of these four compounds, Naringin was found to have the highest inhibitory potential ( - 9.19 kcal mol) against the target protein NiV G, when compared to the control drug, Ribavirin ( - 6.95 kcal mol). The molecular dynamic simulation revealed that Naringin could make a stable complex with the target protein in the near-native physiological condition. Finally, MM-PBSA (Molecular Mechanics-Poisson-Boltzmann Solvent-Accessible Surface Area) analysis in agreement with our molecular docking result, showed that Naringin ( - 218.664 kJ mol) could strongly bind with the target protein NiV G than the control drug Ribavirin ( - 83.812 kJ mol).
The online version contains supplementary material available at 10.1007/s13205-023-03595-y.
本研究试图通过计算机模拟分子对接研究，评估53种天然化合物作为尼帕病毒附着糖蛋白（NiV G）抑制剂的潜力。通过主成分分析（PCA）对4种选定化合物（柚皮苷、桑根呋喃B、芦丁和槲皮素3 - 半乳糖苷）进行药效团比对，结果显示，共同的药效团，即4个氢键受体、1个氢键供体和2个芳香基团，是与靶蛋白产生残留相互作用的原因。在这4种化合物中，与对照药物利巴韦林（-6.95 kcal/mol）相比，发现柚皮苷对靶蛋白NiV G具有最高的抑制潜力（-9.19 kcal/mol）。分子动力学模拟表明，在接近天然的生理条件下，柚皮苷可与靶蛋白形成稳定的复合物。最后，与我们的分子对接结果一致，MM-PBSA（分子力学-泊松-玻尔兹曼溶剂可及表面积）分析表明，柚皮苷（-218.664 kJ/mol）比对照药物利巴韦林（-83.812 kJ/mol）能更强烈地结合靶蛋白NiV G。
在线版本包含可在10.1007/s13205-023-03595-y获取的补充材料。
