https://www.socictopen.socict.org/files/original/3dd1a20360428d636ef320450f567d62.pdf 5485ccc113bd9e9320ca0098e7ce79cc Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Coronavirus Description An account of the resource Dominio científico: Coronavirus Text A resource consisting primarily of words for reading. Examples include books, letters, dissertations, poems, newspapers, articles, archives of mailing lists. Note that facsimiles or images of texts are still of the genre Text. Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay Creator An entity primarily responsible for making the resource Luis Chacón-García, Erik Díaz-Cervantes, Carlos J. Cortes-García, Jorge Emmanuel Mejía-Benavides Description An account of the resource In regard to the actual public health global emergency and, based on the state of the art about the ways to inhibit the SARS-CoV-2 treating the COVID19, a family of 1,5-disubstituted tetrazole-1,2,3-triazoles, previously synthesized, have been evaluated through in silico assays against the main protease of the mentioned virus (CoV-2-MPro). The results show that three of these compounds present a more favorable interaction with the selected target than the co-crystallized molecule, which is a peptide-like derivative. It was also found that also hydrophobic interactions play a key role in the ligand-target molecular couplings, due to the higher hydrophobic surfaces into the active site. Finally, a pharmacophore model has been proposed based on the results below, and a family of 1,5-DT derivatives has been designed and tested with the same methods employed in this work. It was concluded that the compound with the isatin as a substituent (P8) present the higher ligand-target interaction, which makes this a strong drug candidate against COVID19, due can inhibit the CoV-2-MPro protein. Date A point or period of time associated with an event in the lifecycle of the resource 2020 Subject The topic of the resource 1, 2, 3-triazoles, pharmacophore model, SARS-CoV-2, COVID-19, 5-disubstituted-tetrazole-1, CoV-2-MPro, Docking-assays Identifier An unambiguous reference to the resource within a given context DOI: 10.7717/peerj-pchem.10 Source A related resource from which the described resource is derived PeerJ Physical Chemistry Publisher An entity responsible for making the resource available PeerJ Inc. Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Physical and theoretical chemistry