School of Life Science and Bio-engeering, The Nelson Mandela African Institute of Science and Technology, P.O.Box 447, Arusha, Tanzania.
Department of Chemistry, Faculty of Natural and Applied Sciences, St John's University of Tanzania, P.O.Box 47, Dodoma, Tanzania.
J Mol Model. 2021 Jul 8;27(8):221. doi: 10.1007/s00894-021-04833-x.
Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. Tetradenia riparia extract is one of the plant extracts that have been deployed and claimed to manage and control COVID-19 by some communities in Tanzania and other African countries. The active compounds isolated from T. riparia are known to possess various biological properties including antimalarial and antiviral. However, the underlying mechanism of the active compounds against SARS-CoV-2 remains unknown. Results in the present work have been interpreted from the view point of computational methods including molecular dynamics, free energy methods, and metadynamics to establish the related mechanism of action. Among the constituents of T. riparia studied, luteolin inhibited viral cell entry and was thermodynamically stable. The title compound exhibit residence time and unbinding kinetics of 68.86 ms and 0.014 /ms, respectively. The findings suggest that luteolin could be potent blocker of SARS-CoV-2 cell entry. The study shades lights towards identification of bioactive constituents from T. riparia against COVID-19, and thus bioassay can be carried out to further validate such observations.
天然产物作为药物为人类服务了数个世纪。在 COVID-19 爆发期间，许多天然衍生的化合物和提取物已被测试或用作对抗 COVID-19 的潜在疗法。梯牧草提取物是一种已被部署并被坦桑尼亚和其他非洲国家的一些社区声称可用于管理和控制 COVID-19 的植物提取物之一。梯牧草中分离出的活性化合物已知具有多种生物特性，包括抗疟原虫和抗病毒特性。然而，活性化合物对 SARS-CoV-2 的作用机制尚不清楚。本工作的结果是从包括分子动力学、自由能方法和元动力学在内的计算方法的角度进行解释的，以建立相关的作用机制。在所研究的梯牧草成分中，木犀草素抑制病毒细胞进入，热力学稳定。标题化合物的停留时间和非结合动力学分别为 68.86 毫秒和 0.014 /ms。研究结果表明，木犀草素可能是 SARS-CoV-2 细胞进入的有效抑制剂。该研究为鉴定梯牧草中针对 COVID-19 的生物活性成分提供了线索，因此可以进行生物测定来进一步验证这些观察结果。
