Abstract

Coronavirus disease 2019 (COVID-19), a highly contagious disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has drastically changed the lifestyle of people around the globe. Due to the lack of specific and effective antiviral drugs, transmission of the disease increases exponentially and makes it more serious and harder to control. Drugs that were assumed to be effective against COVID-19 have failed in various stages of clinical trials and this made the scientific community more disappointed. But, the race of researchers for developing new and effective antiviral to stop the disease progression still continues and our work is one among them. This study is an attempt to analyze the action of Tectoquinone and Acteoside; an important phytocompound, on SARS-CoV2 viral protease via in silico approach. The compounds were selected on the basis of their molecular docking values and they were subjected to molecular dynamics simulations about 50 ns to determine the stability and the thermodynamic feasibility between the target and the ligands. Binding energies like hydrogen bonding, hydrophobic and electrostatic interactions of the complexes were determined after MD simulations. The Pharmacokinetics and drug likeness evaluation of the compounds provide a strong evidence for the use of these compounds in developing drugs for clinical trials. Thus, the current study reveals the potential phytoconstituents present in Tectona grandis Linn to inhibit COVID-19 viral protease and thereby act as a lead therapeutic agent.

Communicated by Ramaswamy H. Sarma

摘要

冠状病毒病 2019 (COVID-19) 是一种由严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 引起的高度传染性疾病，已彻底改变了全球人们的生活方式。由于缺乏特异性和有效的抗病毒药物，疾病的传播呈指数增长，使其更加严重和难以控制。被认为对 COVID-19 有效的药物在临床试验的各个阶段都失败了，这让科学界更加失望。但是，研究人员开发新的有效抗病毒药物以阻止疾病进展的竞赛仍在继续，我们的工作就是其中之一。本研究试图分析 Tectoquinone 和 Acteoside 的作用；一种重要的植物化合物，通过计算机方法对 SARS-CoV2 病毒蛋白酶进行研究。根据它们的分子对接值选择化合物，并对它们进行约 50 ns 的分子动力学模拟，以确定目标和配体之间的稳定性和热力学可行性。在 MD 模拟后确定了复合物的结合能，如氢键、疏水和静电相互作用。化合物的药代动力学和药物相似性评价为这些化合物在临床试验药物开发中的应用提供了强有力的证据。因此，目前的研究揭示了植物中存在的潜在植物成分 在 MD 模拟后确定了复合物的结合能，如氢键、疏水和静电相互作用。化合物的药代动力学和药物相似性评价为这些化合物在临床试验药物开发中的应用提供了强有力的证据。因此，目前的研究揭示了植物中存在的潜在植物成分 在 MD 模拟后确定了复合物的结合能，如氢键、疏水和静电相互作用。化合物的药代动力学和药物相似性评价为这些化合物在临床试验药物开发中的应用提供了强有力的证据。因此，目前的研究揭示了植物中存在的潜在植物成分Tectona grandis Linn 抑制 COVID-19 病毒蛋白酶，从而作为主要治疗剂。

由 Ramaswamy H. Sarma 传达