biostudies-literatureElNaggar MHScience, Technology &amp; Innovation Funding Authority (STIFA) in Egypt179https://www.ebi.ac.uk/biostudies/studies/S-EPMC8949533biostudies-literatureUnknown20(3)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 (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 M^pro to be its primary viral protein target. More potent anti-SARS CoV-2 M^pro inhibitors can be developed according to our findings presented in the present investigation.Marine drugsAurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study.PMC894953344025GabAllah MKutkat OEl-Metwally MEASayed AMAbdelwahab GMElNaggar MHAli MAAbdelmohsen URKhalil ATfalseAurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study.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 (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 M^pro to be its primary viral protein target. More potent anti-SARS CoV-2 M^pro inhibitors can be developed according to our findings presented in the present investigation.2022-01-01T00:00:00Z2022 Feb2026-04-08T10:27:13.137Z2025-02-19T01:06:59.623ZS-EPMC89495333532347810.3390/md20030179