{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Shahhamzehei N"],"funding":["donation of Marc Strobel, CVC Capital Partners, Frankfurt a. M., Germany"],"pagination":["308"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8952009"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(3)"],"pubmed_abstract":["The main protease (Mpro or 3CLpro) in coronaviruses represents a promising specific drug target as it is essential for the cleavage of the virus polypeptide and has a unique cleavage site that does not exist in human host proteases. In this study, we explored potential natural pan-coronavirus drugs using in vitro and in silico approaches and three coronavirus main proteases as treatment targets. The PyRx program was used to screen 39,442 natural-product-like compounds from the ZINC database and 121 preselected phytochemicals from medicinal plants with known antiviral activity. After assessment with Lipinski's rule of five, molecular docking was performed for the top 33 compounds of both libraries. Enzymatic assays were applied for the top candidates from both in silico approaches to test t"],"journal":["Pharmaceuticals (Basel, Switzerland)"],"pubmed_title":["In Silico and In Vitro Identification of Pan-Coronaviral Main Protease Inhibitors from a Large Natural Product Library."],"pmcid":["PMC8952009"],"funding_grant_id":["0"],"pubmed_authors":["Abdelfatah S","Efferth T","Shahhamzehei N"],"additional_accession":[]},"is_claimable":false,"name":"In Silico and In Vitro Identification of Pan-Coronaviral Main Protease Inhibitors from a Large Natural Product Library.","description":"The main protease (Mpro or 3CLpro) in coronaviruses represents a promising specific drug target as it is essential for the cleavage of the virus polypeptide and has a unique cleavage site that does not exist in human host proteases. In this study, we explored potential natural pan-coronavirus drugs using in vitro and in silico approaches and three coronavirus main proteases as treatment targets. The PyRx program was used to screen 39,442 natural-product-like compounds from the ZINC database and 121 preselected phytochemicals from medicinal plants with known antiviral activity. After assessment with Lipinski's rule of five, molecular docking was performed for the top 33 compounds of both libraries. Enzymatic assays were applied for the top candidates from both in silico approaches to test t","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Mar","modification":"2025-05-18T12:35:24.936Z","creation":"2025-04-06T12:01:51.916Z"},"accession":"S-EPMC8952009","cross_references":{"pubmed":["35337106"],"doi":["10.3390/ph15030308"]}}