000126251 001__ 126251
000126251 005__ 20241125101137.0
000126251 0247_ $$2doi$$a10.3390/ph16040585
000126251 0248_ $$2sideral$$a133599
000126251 037__ $$aART-2023-133599
000126251 041__ $$aeng
000126251 100__ $$aPeralta-Moreno, M. N.
000126251 245__ $$aAutochthonous Peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors
000126251 260__ $$c2023
000126251 5060_ $$aAccess copy available to the general public$$fUnrestricted
000126251 5203_ $$aOver 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.
000126251 536__ $$9info:eu-repo/grantAgreement/ES/MICINN/CEX2021-001202-M$$9info:eu-repo/grantAgreement/ES/MICINN/AEI/PID2021-127296OB-I00$$9info:eu-repo/grantAgreement/ES/MCIU-AEI-FEDER/BES-2017-080739$$9info:eu-repo/grantAgreement/ES/ISCIII-ERDF-ESF/PI21-00394$$9info:eu-repo/grantAgreement/ES/ISCIII-ERDF-ESF/PI18-00349-Investing in your future$$9info:eu-repo/grantAgreement/ES/DGA/E45-20R$$9info:eu-repo/grantAgreement/ES/DGA/B25-20R$$9info:eu-repo/grantAgreement/ES/AEI/PID2019-107139RB-C21$$9info:eu-repo/grantAgreement/ES/MINECO/BFU2016-78232-P
000126251 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000126251 590__ $$a4.3$$b2023
000126251 592__ $$a0.845$$b2023
000126251 591__ $$aPHARMACOLOGY & PHARMACY$$b69 / 354 = 0.195$$c2023$$dQ1$$eT1
000126251 593__ $$aPharmaceutical Science$$c2023$$dQ1
000126251 591__ $$aCHEMISTRY, MEDICINAL$$b20 / 72 = 0.278$$c2023$$dQ2$$eT1
000126251 593__ $$aDrug Discovery$$c2023$$dQ2
000126251 593__ $$aMolecular Medicine$$c2023$$dQ2
000126251 594__ $$a6.1$$b2023
000126251 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000126251 700__ $$aAntón-Muñoz, V.
000126251 700__ $$0(orcid)0000-0003-1885-4365$$aOrtega-Alarcón, D.
000126251 700__ $$0(orcid)0000-0003-4726-7821$$aJiménez-Alesanco, A.$$uUniversidad de Zaragoza
000126251 700__ $$0(orcid)0000-0002-1232-6310$$aVega, S.
000126251 700__ $$0(orcid)0000-0001-5664-1729$$aAbian, O.$$uUniversidad de Zaragoza
000126251 700__ $$0(orcid)0000-0001-5702-4538$$aVelázquez-Campoy, A.$$uUniversidad de Zaragoza
000126251 700__ $$aThomson, T. M.
000126251 700__ $$aGranadino-Roldán, J. M.
000126251 700__ $$0(orcid)0000-0001-6140-2423$$aMachicado, C.
000126251 700__ $$aRubio-Martínez, J.
000126251 7102_ $$11002$$2060$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cÁrea Bioquímica y Biolog.Mole.
000126251 773__ $$g16, 4 (2023), 585 [20 pp.]$$pPharmaceuticals$$tPharmaceuticals$$x1424-8247
000126251 8564_ $$s3406025$$uhttps://zaguan.unizar.es/record/126251/files/texto_completo.pdf$$yVersión publicada
000126251 8564_ $$s2721769$$uhttps://zaguan.unizar.es/record/126251/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000126251 909CO $$ooai:zaguan.unizar.es:126251$$particulos$$pdriver
000126251 951__ $$a2024-11-22-12:01:25
000126251 980__ $$aARTICLE