Yu Wen-Di, Jin Qi-Ying, Zeng Mao-Sen, Liu Jin-Yuan, Xu Pei-Ping
Institute of Tropical Medicine, Guangzhou University of Chinese Medicine, Guangzhou, P.R. China.
Basic Medical College, Guangzhou University of Chinese Medicine, Guangzhou, P.R. China.
Nat Prod Res. 2022 Dec;36(23):6060-6063. doi: 10.1080/14786419.2022.2043308. Epub 2022 Feb 24.
Geraniin is a polyphenolic compound first isolated from . The major protease (M), namely 3 C-like protease (3CL), of coronaviruses is considered an attractive drug target as it is essential for the processing and maturation of viral polyproteins. Thus, our primary goal is to explore the efficiency of geraniin on 3CL of SARS-CoV-2 using the computational biology strategy. In this work, we studied the anti-coronavirus effect of geraniin and its potential inhibitory mode against the 3CL of SARS-CoV-2. We found that geraniin inhibited HCoV-OC43 coronavirus-infected cells during the attachment and penetration phases. Molecular docking and dynamics simulations exhibited that geraniin had a strong binding affinity and high stable binding to 3CL of SARS-CoV-2. Geraniin showed a strong inhibitory activity on coronavirus and may be a potential inhibitor of SARS-CoV-2 3CL.
老鹳草素是一种首次从……中分离出的多酚类化合物。冠状病毒的主要蛋白酶（M），即3C样蛋白酶（3CL），被认为是一个有吸引力的药物靶点，因为它对于病毒多聚蛋白的加工和成熟至关重要。因此，我们的主要目标是使用计算生物学策略探索老鹳草素对新型冠状病毒3CL的作用效果。在这项工作中，我们研究了老鹳草素的抗冠状病毒作用及其对新型冠状病毒3CL的潜在抑制模式。我们发现老鹳草素在附着和穿透阶段抑制了人冠状病毒OC43感染的细胞。分子对接和动力学模拟表明，老鹳草素与新型冠状病毒3CL具有很强的结合亲和力和高度稳定的结合。老鹳草素对冠状病毒表现出很强的抑制活性，可能是新型冠状病毒3CL的潜在抑制剂。
