{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["ElNaggar MH"],"funding":["Science, Technology &amp; Innovation Funding Authority (STIFA) in Egypt"],"pagination":["179"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8949533"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["20(3)"],"pubmed_abstract":["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."],"journal":["Marine drugs"],"pubmed_title":["Aurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study."],"pmcid":["PMC8949533"],"funding_grant_id":["44025"],"pubmed_authors":["GabAllah M","Kutkat O","El-Metwally MEA","Sayed AM","Abdelwahab GM","ElNaggar MH","Ali MA","Abdelmohsen UR","Khalil AT"],"additional_accession":[]},"is_claimable":false,"name":"Aurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study.","description":"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.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Feb","modification":"2026-04-08T10:27:13.137Z","creation":"2025-02-19T01:06:59.623Z"},"accession":"S-EPMC8949533","cross_references":{"pubmed":["35323478"],"doi":["10.3390/md20030179"]}}