Aurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study
2022
ElNaggar, Mai H. | Abdelwahab, Ghada M. | Kutkat, Omnia | GabAllah, Mohamed | Ali, Mohamed A. | El-Metwally, Mohamed E. A. | Sayed, Ahmed M. | Abdelmohsen, Usama Ramadan | Khalil, Ashraf T.
Several natural products recovered from a marine-derived Aspergillus niger were tested for their inhibitory activity against SARS CoV-2 in vitro. Aurasperone A (3) was found to inhibit SARS CoV-2 efficiently (IC₅₀ = 12.25 µM) with comparable activity with the positive control remdesivir (IC₅₀ = 10.11 µM). Aurasperone A exerted minimal cytotoxicity on Vero E6 cells (CC₅₀ = 32.36 mM, SI = 2641.5) and it was found to be much safer than remdesivir (CC₅₀ = 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 Mᵖʳᵒ to be its primary viral protein target. More potent anti-SARS CoV-2 Mᵖʳᵒ inhibitors can be developed according to our findings presented in the present investigation.
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