Iheagwam Franklyn Nonso, Rotimi Solomon Oladapo
Department of Biochemistry, College of Science and Technology, Covenant University, Canaanland, P.M.B. 1023, Ota, Ogun, Nigeria.
Covenant University Public Health and Wellness Research Cluster (CUPHWERC), College of Science and Technology, Covenant University, Canaanland, P.M.B. 1023, Ota, Ogun, Nigeria.
Scientifica (Cairo). 2020 Sep 12;2020:1878410. doi: 10.1155/2020/1878410. eCollection 2020.
The COVID-19 pandemic, which started in Wuhan, China, has spread rapidly over the world with no known antiviral therapy or vaccine. Interestingly, traditional Chinese medicine helped in flattening the pandemic curve in China. In this study, molecules from African medicinal plants were analysed as potential candidates against multiple SARS-CoV-2 therapeutic targets. Sixty-five molecules from the ZINC database subset (AfroDb Natural Products) were virtually screened with some reported repurposed therapeutics against six SARS-CoV-2 and two human targets. Molecular docking, druglikeness, absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the best hits were further simulated. Of the 65 compounds, only three, namely, 3-galloylcatechin, proanthocyanidin B1, and luteolin 7-galactoside found in almond (), grape (), and common verbena (), were able to bind to all eight targets better than the reported repurposed drugs. The findings suggest these molecules may play a role as therapeutic leads in tackling this pandemic due to their multitarget activity.
始于中国武汉的新冠疫情在全球迅速蔓延，目前尚无已知的抗病毒疗法或疫苗。有趣的是，传统中医在中国帮助平缓了疫情曲线。在本研究中，对来自非洲药用植物的分子进行了分析，以确定其作为针对多种新冠病毒治疗靶点的潜在候选物。从ZINC数据库子集（非洲数据库天然产物）中筛选出65种分子，与一些已报道的重新利用的治疗药物一起，针对6个新冠病毒靶点和2个人类靶点进行虚拟筛选。对最佳命中物的分子对接、类药性、吸收、分布、代谢、排泄和毒性（ADMET）进行了进一步模拟。在这65种化合物中，只有三种，即杏仁中发现的3-没食子酰儿茶素、葡萄中发现的原花青素B1和马鞭草中发现的木犀草素7-半乳糖苷，能够比已报道的重新利用药物更好地与所有八个靶点结合。研究结果表明，这些分子因其多靶点活性，可能在应对这一疫情中发挥治疗先导作用。
