Universidad Peruana Cayetano Heredia

Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules

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dc.contributor.author Osorio-Mogollón, Cleidy
dc.contributor.author Olivos-Ramírez, Gustavo E.
dc.contributor.author Otazu, Kewin
dc.contributor.author Chenet-Zuta, Manuel E.
dc.contributor.author Ropón-Palacios, Georcki
dc.contributor.author Dores Aguiar, Cinthia das
dc.contributor.author Camps, Ihosvany
dc.contributor.author Jiménez Avalos, Gabriel Mateo
dc.contributor.author Apari-Cossio, Eduardo
dc.contributor.author Torres Moreira, Natalia E.
dc.contributor.author Cárdenas-Cárdenas, Reyna G.
dc.date.accessioned 2023-04-16T04:38:12Z
dc.date.available 2023-04-16T04:38:12Z
dc.date.issued 2023
dc.identifier.uri https://hdl.handle.net/20.500.12866/13354
dc.description.abstract Introduction: The world is currently facing a pandemic caused by the new coronavirus disease 2019 (COVID-19), caused by the SARS-CoV-2 virus. Viral transcription and replication are within the fundamental processes of any virus. They allow the synthesis of genetic material and the consequent multiplication of the virus to infect other cells or organisms. Methods: The most important protein in SARS-CoV-2 is the RNA polymerase (RdRp or nsp12), responsible for both processes. The structure of this protein (PDB ID: 6M71) was used as a target in the application of computational strategies for drug search, like virtual screening and molecular docking. Here, Pathogen Box database of chemical compounds was used together with Remdesivir, Beclabuvir, and Sofosbuvir drugs as potential inhibitors of nsp12. Results: The results showed a Top10 potential target inhibitor, with binding energy (∆G) higher than those of the positive controls, of which TCMDC-134153 and TCMDC-135052, both with ∆G = −7.53 kcal/mol, present interactions with three important residues of the nsp12 catalytic site. Conclusion: These proposed ligands would be used for subsequent validation by molecular dynamics, where they can be considered as drugs for the development of effective treatments against this new pandemic. en_US
dc.language.iso eng
dc.publisher Bentham Science Publishers
dc.relation.ispartofseries Letters in Drug Design and Discovery
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject SARS-CoV-2 en_US
dc.subject nsp12 en_US
dc.subject RNA polymerase en_US
dc.subject molecular docking en_US
dc.subject drug repurposing en_US
dc.subject pandemic en_US
dc.title Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules en_US
dc.type info:eu-repo/semantics/article
dc.identifier.doi https://doi.org/10.2174/1570180819666220622085659
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#3.01.05
dc.relation.issn 1875-628X


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