Department of Pharmacognosy, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh 33516, Egypt.
Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt.
Mar Drugs. 2022 Feb 28;20(3):179. doi: 10.3390/md20030179.
Several natural products recovered from a marine-derived were tested for their inhibitory activity against SARS CoV-2 in vitro. Aurasperone A () was found to inhibit SARS CoV-2 efficiently (IC = 12.25 µM) with comparable activity with the positive control remdesivir (IC = 10.11 µM). Aurasperone A exerted minimal cytotoxicity on Vero E6 cells (CC = 32.36 mM, SI = 2641.5) and it was found to be much safer than remdesivir (CC = 415.22 µM, SI = 41.07). To putatively highlight its molecular target, aurasperone A was subjected to molecular docking against several key-viral protein targets followed by a series of molecular dynamics-based in silico experiments that suggested M to be its primary viral protein target. More potent anti-SARS CoV-2 M inhibitors can be developed according to our findings presented in the present investigation.
从海洋来源的真菌中分离得到的几种天然产物进行了体外抗 SARS-CoV-2 活性测试。发现 aurasperone A（）能有效抑制 SARS-CoV-2（IC = 12.25 µM），与阳性对照药物瑞德西韦（IC = 10.11 µM）相当。Aurasperone A 对 Vero E6 细胞的细胞毒性极小（CC = 32.36 mM，SI = 2641.5），比瑞德西韦（CC = 415.22 µM，SI = 41.07）安全得多。为了推测其分子靶标，对 aurasperone A 进行了针对几种关键病毒蛋白靶标的分子对接，随后进行了一系列基于分子动力学的计算机模拟实验，表明 M 可能是其主要的病毒蛋白靶标。根据本研究中的发现，可以开发出更有效的抗 SARS-CoV-2 M 抑制剂。
