Pharmacognosy Division, CSIR-National Botanical Research Institute, Lucknow, U.P. 226001, India.
Bioinformatics Division, CSIR-National Botanical Research Institute, Lucknow, U.P. 226001, India.
J Food Drug Anal. 2021 Dec 15;29(4):559-580. doi: 10.38212/2224-6614.3380.
The recent COVID-19 outbreak caused by SARS-CoV-2 virus has sparked a new spectrum of investigations, research and studies in multifarious directions. Efforts are being made around the world for discovery of effective vaccines/drugs against COVID-19. In this context, Ayurveda, an alternative traditional system of medicine in India may work as an adjuvant therapy in compromised patients. We selected 40 herbal leads on the basis of their traditional applications. The phytomolecules from these leads were further screened through in-silico molecular docking against two main targets of SARS-CoV-2 i.e. the spike protein (S; structural protein) and the main protease (M; non-structural protein). Out of the selected 40, 12 phytomolecules were able to block or stabilize the major functional sites of the main protease and spike protein. Among these, Ginsenoside, Glycyrrhizic acid, Hespiridin and Tribulosin exhibited high binding energy with both main protease and spike protein. Etoposide showed good binding energy only with Spike protein and Teniposide had high binding energy only with main protease. The above phytocompounds showed promising binding efficiency with target proteins indicating their possible applications against SARS-CoV-2. However, these findings need to be validated through in vitro and in vivo experiments with above mentioned potential molecules as candidate drugs for the management of COVID-19. In addition, there is an opportunity for the development of formulations through different permutations and combinations of these phytomolecules to harness their synergistic potential.
最近由 SARS-CoV-2 病毒引起的 COVID-19 爆发引发了多方面的研究。全世界都在努力寻找针对 COVID-19 的有效疫苗/药物。在这种情况下，印度的替代传统医学体系阿育吠陀可能对病情恶化的患者起到辅助治疗的作用。我们基于传统应用选择了 40 种草药先导化合物。然后，通过针对 SARS-CoV-2 的两个主要靶标（刺突蛋白（S；结构蛋白）和主要蛋白酶（M；非结构蛋白）的计算机分子对接，进一步筛选了这些先导化合物的植物分子。在所选择的 40 种化合物中，有 12 种植物分子能够阻断或稳定主要蛋白酶和刺突蛋白的主要功能位点。其中，人参皂苷、甘草酸、橙皮苷和蒺藜皂苷与主要蛋白酶和刺突蛋白均表现出高结合能。依托泊苷仅与刺突蛋白表现出良好的结合能，替尼泊苷仅与主要蛋白酶表现出高结合能。上述植物化合物与靶蛋白表现出有前景的结合效率，表明它们可能对 SARS-CoV-2 具有应用潜力。然而，这些发现需要通过体外和体内实验来验证，这些潜在的分子可能成为治疗 COVID-19 的候选药物。此外，通过对这些植物分子进行不同的排列组合，可以开发出制剂，以利用它们的协同潜力。
