Aurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study
Mai H. ElNaggar | Ghada M. Abdelwahab | Omnia Kutkat | Mohamed GabAllah | Mohamed A. Ali | Mohamed E. A. El-Metwally | Ahmed M. Sayed | Usama Ramadan Abdelmohsen | Ashraf T. Khalil
Several natural products recovered from a marine-derived <i>Aspergillus niger</i> were tested for their inhibitory activity against SARS CoV-2 in vitro. Aurasperone A (<b>3</b>) was found to inhibit SARS CoV-2 efficiently (IC<sub>50</sub> = 12.25 µM) with comparable activity with the positive control remdesivir (IC<sub>50</sub> = 10.11 µM). Aurasperone A exerted minimal cytotoxicity on Vero E6 cells (CC<sub>50</sub> = 32.36 mM, SI = 2641.5) and it was found to be much safer than remdesivir (CC<sub>50</sub> = 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<sup>pro</sup> to be its primary viral protein target. More potent anti-SARS CoV-2 M<sup>pro</sup> inhibitors can be developed according to our findings presented in the present investigation.
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