Universidad Peruana Cayetano Heredia

Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 M(pro) Main Protease Inhibitors.

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dc.contributor.author Peralta-Moreno, Maria Nuria
dc.contributor.author Anton-Muñoz, Vanessa
dc.contributor.author Ortega-Alarcon, David
dc.contributor.author Jimenez-Alesanco, Ana
dc.contributor.author Vega, Sonia
dc.contributor.author Abian, Olga
dc.contributor.author Velazquez-Campoy, Adrian
dc.contributor.author Thomson Okatsu, Timothy M.
dc.contributor.author Granadino-Roldán, José Manuel
dc.contributor.author Machicado Rivero, Claudia Inés Gloria
dc.contributor.author Rubio-Martinez, Jaime
dc.date.accessioned 2023-05-19T14:08:34Z
dc.date.available 2023-05-19T14:08:34Z
dc.date.issued 2023
dc.identifier.uri https://hdl.handle.net/20.500.12866/13531
dc.description.abstract Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred intensive research for therapeutic agents based on pharmaceutical repositioning or natural products. In light of prior studies asserting the bioactivity of natural compounds of the autochthonous Peruvian flora, the present study focuses on the identification SARS-CoV-2 M(pro) main protease dimer inhibitors. To this end, a target-based virtual screening was performed over a representative set of Peruvian flora-derived natural compounds. The best poses obtained from the ensemble molecular docking process were selected. These structures were subjected to extensive molecular dynamics steps for the computation of binding free energies along the trajectory and evaluation of the stability of the complexes. The compounds exhibiting the best free energy behaviors were selected for in vitro testing, confirming the inhibitory activity of Hyperoside against M(pro), with a K(i) value lower than 20 µM, presumably through allosteric modulation. en_US
dc.language.iso eng
dc.publisher MDPI
dc.relation.ispartofseries Pharmaceuticals
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 main protease en_US
dc.subject Peruvian natural plants en_US
dc.subject docking en_US
dc.subject molecular dynamics en_US
dc.subject MM-PB/GBSA approach en_US
dc.subject drug design en_US
dc.subject allosteric inhibition en_US
dc.subject Hyperoside en_US
dc.subject.mesh SARS-CoV-2
dc.subject.mesh Perú
dc.subject.mesh Plantas
dc.subject.mesh Simulación del Acoplamiento Molecular
dc.subject.mesh Simulación de Dinámica Molecular
dc.subject.mesh Diseño de Fármacos
dc.subject.mesh Regulación Alostérica
dc.title Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 M(pro) Main Protease Inhibitors. en_US
dc.type info:eu-repo/semantics/article
dc.identifier.doi https://doi.org/10.3390/ph16040585
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#3.01.05
dc.relation.issn 1424-8247


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