Mostrar el registro sencillo del ítem

dc.contributor.authorTejera, Eduardo
dc.contributor.authorMUNTEANU -, CRISTIAN ROBERT
dc.contributor.authorLópez-Cortés, Andrés
dc.contributor.authorCabrera-Andrade, Alejandro
dc.contributor.authorPérez-Castillo, Yunierkis
dc.date.accessioned2022-03-08T08:49:30Z
dc.date.available2022-03-08T08:49:30Z
dc.date.issued2020
dc.identifier.issn1420-3049
dc.identifier.otherhttps://www.ncbi.nlm.nih.gov/pubmed/33172092es
dc.identifier.urihttp://hdl.handle.net/20.500.11940/16195
dc.description.abstractWuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure-Activity Relationship (QSAR) model based on a machine learning strategy using hundreds of inhibitor molecules of the main protease (M(pro)) of the SARS-CoV coronavirus. The QSAR model was used for virtual screening of a large list of drugs from the DrugBank database. The best 20 candidates were then evaluated in-silico against the M(pro) of SARS-CoV-2 by using docking and molecular dynamics analyses. Docking was done by using the Gold software, and the free energies of binding were predicted with the MM-PBSA method as implemented in AMBER. Our results indicate that levothyroxine, amobarbital and ABP-700 are the best potential inhibitors of the SARS-CoV-2 virus through their binding to the M(pro) enzyme. Five other compounds showed also a negative but small free energy of binding: nikethamide, nifurtimox, rebimastat, apomine and rebastinib.en
dc.rightsAtribución 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subject.meshPandemics*
dc.subject.meshDrug Repositioning*
dc.subject.meshSmall Molecule Libraries*
dc.subject.meshProtease Inhibitors*
dc.subject.meshBinding Sites*
dc.subject.meshProtein Binding*
dc.subject.meshThyroxine*
dc.subject.meshQuantitative Structure-Activity Relationship*
dc.subject.meshThermodynamics*
dc.subject.meshHumans*
dc.subject.meshDrug Discovery*
dc.subject.meshAmobarbital*
dc.subject.meshMolecular Docking Simulation*
dc.subject.meshMolecular Dynamics Simulation*
dc.subject.meshComputer Simulation*
dc.subject.meshSoftware*
dc.subject.meshAntiviral Agents*
dc.titleDrugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Proteaseen
dc.typeJournal Articlees
dc.authorsophosTejera, Eduardo;Munteanu, Cristian R;López-Cortés, Andrés;Cabrera-Andrade, Alejandro;Pérez-Castillo, Yunierkis
dc.identifier.doi10.3390/molecules25215172
dc.identifier.pmid33172092
dc.identifier.sophos35786
dc.issue.number21es
dc.journal.titleMOLECULESes
dc.organizationServizo Galego de Saúde::Estrutura de Xestión Integrada (EOXI)::Instituto de Investigación Biomédica da Coruña (INIBIC)es
dc.relation.publisherversionhttps://mdpi-res.com/d://attachment/molecules/molecules-25-05172/article://deploy/molecules-25-05172.pdfes
dc.rights.accessRightsopenAccess
dc.subject.decsamobarbital*
dc.subject.decsunión proteica*
dc.subject.decsprogramas informáticos*
dc.subject.decsantivíricos*
dc.subject.decssimulación de acoplamiento molecular*
dc.subject.decspandemias*
dc.subject.decsbibliotecas de moléculas pequeñas*
dc.subject.decssitios de unión*
dc.subject.decssimulación de dinámicas moleculares*
dc.subject.decsnuevas indicaciones de medicamentos*
dc.subject.decstiroxina*
dc.subject.decsrelación cuantitativa estructura-actividad*
dc.subject.decshumanos*
dc.subject.decsinhibidores de proteasas*
dc.subject.decssimulación por ordenador*
dc.subject.decsdescubrimiento de fármacos*
dc.subject.decstermodinámica*
dc.subject.keywordINIBICes
dc.typefidesArtículo Originales
dc.typesophosArtículo Originales
dc.volume.number25es


Ficheros en el ítem

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem

Atribución 4.0 Internacional
Excepto si se señala otra cosa, la licencia del ítem se describe como Atribución 4.0 Internacional