Abstract

Inspired by the ‘There is no scientific evidence that turmeric prevents COVID-19’ statement made by WHO, the protective or therapeutic potential of the compounds in turmeric contents was investigated against COVID-19 with in silico methodology. The drugs used for experimental COVID-19 therapies were included in this study using the same method for comparison with turmeric components. The 30 turmeric compounds and nine drugs were performed in the docking procedure for vital proteins of COVID-19. With evaluations based on docking scores, the Prime MMGBSA binding free energy and protein-ligand interactions were identified in detail. The 100 ns MD simulations were also performed to assess the stability of the ligands at the binding site of the target proteins. The Root Mean Square Deviation (RMSD) is used to obtain the average displacement for a particular frame concerning a reference frame. The results of this study are suggesting that turmeric spice have a potential to inhibit the SARS-CoV-2 vital proteins and can be use a therapeutic or protective agent against SARS-CoV-2 via inhibiting key protein of the SARS-CoV-2 virus. The compound 4, 23 and 6 are the most prominent inhibitor for the main protease, the spike glycoprotein and RNA polymerase of virus, respectively. The MD simulation validated the stability of ligand-protein interactions. The compactness of the complexes was shown using a radius of gyration. ADME properties of featured compounds are in range of 95% drug molecules. It is hoped that the outputs of this study will contribute to the struggle of humanity with COVID-19.

Communicated by Ramaswamy H. Sarma

摘要

受 WHO 发表的“没有科学证据表明姜黄可以预防 COVID-19”声明的​​启发，采用计算机方法研究了姜黄成分中化合物对 COVID-19 的保护或治疗潜力。用于实验性 COVID-19 疗法的药物包含在本研究中，使用相同的方法与姜黄成分进行比较。30 种姜黄化合物和 9 种药物在 COVID-19 重要蛋白质的对接过程中进行。通过基于对接分数的评估，详细确定了 Prime MMGBSA 结合自由能和蛋白质-配体相互作用。还进行了 100 ns MD 模拟以评估配体在靶蛋白结合位点的稳定性。均方根偏差 (RMSD) 用于获得特定框架关于参考框架的平均位移。这项研究的结果表明，姜黄香料具有抑制 SARS-CoV-2 重要蛋白的潜力，并且可以通过抑制 SARS-CoV-2 病毒的关键蛋白来用作针对 SARS-CoV-2 的治疗剂或保护剂. 化合物4、23和6分别是病毒主要蛋白酶、刺突糖蛋白和RNA聚合酶的最显着抑制剂。MD 模拟验证了配体-蛋白质相互作用的稳定性。使用回转半径显示复合物的紧密度。特征化合物的 ADME 特性在 95% 的药物分子范围内。希望这项研究的成果将有助于人类与 COVID-19 的斗争。

由 Ramaswamy H. Sarma 传达