126251 20241125101137.0 doi 10.3390/ph16040585 sideral 133599 ART-2023-133599 eng Peralta-Moreno, M. N. Autochthonous Peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors 2023 Access copy available to the general public Unrestricted 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 Mpro 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 Mpro, with a Ki value lower than 20 µM, presumably through allosteric modulation. info:eu-repo/grantAgreement/ES/AEI/PID2019-107139RB-C21 info:eu-repo/grantAgreement/ES/DGA/B25-20R info:eu-repo/grantAgreement/ES/DGA/E45-20R info:eu-repo/grantAgreement/ES/ISCIII-ERDF-ESF/PI18-00349-Investing in your future info:eu-repo/grantAgreement/ES/ISCIII-ERDF-ESF/PI21-00394 info:eu-repo/grantAgreement/ES/MCIU-AEI-FEDER/BES-2017-080739 info:eu-repo/grantAgreement/ES/MICINN/AEI/PID2021-127296OB-I00 info:eu-repo/grantAgreement/ES/MICINN/CEX2021-001202-M info:eu-repo/grantAgreement/ES/MINECO/BFU2016-78232-P info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 4.3 2023 PHARMACOLOGY & PHARMACY 69 / 354 = 0.195 2023 Q1 T1 CHEMISTRY, MEDICINAL 20 / 72 = 0.278 2023 Q2 T1 0.845 2023 Pharmaceutical Science 2023 Q1 Drug Discovery 2023 Q2 Molecular Medicine 2023 Q2 6.1 2023 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Antón-Muñoz, V. Ortega-Alarcón, D. (orcid)0000-0003-1885-4365 Jiménez-Alesanco, A. Universidad de Zaragoza (orcid)0000-0003-4726-7821 Vega, S. (orcid)0000-0002-1232-6310 Abian, O. Universidad de Zaragoza (orcid)0000-0001-5664-1729 Velázquez-Campoy, A. Universidad de Zaragoza (orcid)0000-0001-5702-4538 Thomson, T. M. Granadino-Roldán, J. M. Machicado, C. (orcid)0000-0001-6140-2423 Rubio-Martínez, J. 1002 060 Universidad de Zaragoza Dpto. Bioq.Biolog.Mol. Celular Área Bioquímica y Biolog.Mole. 16, 4 (2023), 585 [20 pp.] Pharmaceuticals Pharmaceuticals 1424-8247 3406025 http://zaguan.unizar.es/record/126251/files/texto_completo.pdf Versión publicada 2721769 http://zaguan.unizar.es/record/126251/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:126251 articulos driver 2024-11-22-12:01:25 ARTICLE