Theoretical evaluation of novel thermolysin inhibitors from bacillus thermoproteolyticus. Possible antibacterial agents

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datacite.alternateIdentifier.citationMolecules, 26 (2), 2021
datacite.alternateIdentifier.doi10.3390/molecules26020386
datacite.alternateIdentifier.issn1420-3049
datacite.creatorLamazares, Emilio
datacite.creatorMacLeod-Carey, Desmond
datacite.creatorMiranda, Fernando P.
datacite.creatorMena-Ulecia, Karel
datacite.date2021
datacite.rightsAcceso abierto
datacite.subjectAdme-tox
datacite.subjectAntibacterial Agents
datacite.subjectDocking
datacite.subjectMm-pbsa
datacite.subjectMolecular Dynamics
datacite.subjectThermolysin
datacite.subjectThermolysin
datacite.subjectAnti-bacterial Agents
datacite.subjectEnzyme Inhibitors
datacite.subjectLigands
datacite.subjectThermolysin
datacite.subjectAntiinfective Agent
datacite.subjectEnzyme Inhibitor
datacite.subjectLigand
datacite.subjectThermolysin
datacite.subjectBacillus
datacite.subjectChemical Structure
datacite.subjectChemistry
datacite.subjectDensity Functional Theory
datacite.subjectDrug Effect
datacite.subjectEnzymology
datacite.subjectMetabolism
datacite.subjectMolecular Model
datacite.subjectSynthesis
datacite.subjectAnti-bacterial Agents
datacite.subjectDensity Functional Theory
datacite.subjectEnzyme Inhibitors
datacite.subjectLigands
datacite.subjectModels, Molecular
datacite.subjectMolecular Structure
datacite.subjectThermolysin
datacite.titleTheoretical evaluation of novel thermolysin inhibitors from bacillus thermoproteolyticus. Possible antibacterial agents
dc.contributor.authorMENA ULECIA, KAREL
dc.description.abstractThe search for new antibacterial agents that could decrease bacterial resistance is a subject in continuous development. Gram-negative and Gram-positive bacteria possess a group of metalloproteins belonging to the MEROPS peptidase (M4) family, which is the main virulence factor of these bacteria. In this work, we used the previous results of a computational biochemistry protocol of a series of ligands designed in silico using thermolysin as a model for the search of antihypertensive agents. Here, thermolysin from Bacillus thermoproteolyticus, a metalloprotein of the M4 family, was used to determine the most promising candidate as an antibacterial agent. Our results from docking, molecular dynamics simulation, molecular mechanics Poisson Boltzmann (MM-PBSA) method, ligand efficiency, and ADME-Tox properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) indicate that the designed ligands were adequately oriented in the thermolysin active site. The Lig783, Lig2177, and Lig3444 compounds showed the best dynamic behavior; however, from the ADME-Tox calculated properties, Lig783 was selected as the unique antibacterial agent candidate amongst the designed ligands. © 2021 Elsevier B.V., All rights reserved.
dc.description.ia_keywordantibacterial, thermolysin, agents, ligands, designed, search, gram
dc.formatPDF
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/4213
dc.language.isoen
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.sourceMolecules
dc.subject.ia_odsODS 8: Trabajo decente y crecimiento económico
dc.subject.ia_oecd1nCiencias Naturales
dc.subject.ia_oecd2nCiencias Biológicas
dc.subject.ia_oecd3nBiología General
dc.type.driverinfo:eu-repo/semantics/article
dc.type.driverhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.type.openaireinfo:eu-repo/semantics/publishedVersion
dspace.entity.typePublication
oaire.citationEdition2021
oaire.citationIssue2
oaire.citationTitleMolecules
oaire.citationVolume26
oaire.fundingReferenceANID FONDECYT 11180650 (Iniciación)
oaire.licenseConditionObra bajo licencia Creative Commons Atribución 4.0 Internacional
oaire.licenseCondition.urihttps://creativecommons.org/licenses/by/4.0/
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
relation.isAuthorOfPublication7073b065-ad61-4799-9cbf-45500a019334
relation.isAuthorOfPublication.latestForDiscovery7073b065-ad61-4799-9cbf-45500a019334
uct.catalogadorjvu
uct.comunidadRecursos Naturalesen_US
uct.departamentoDepartamento de Ciencias Biológicas y Químicas
uct.facultadFacultad de Recursos Naturales
uct.indizacionScience Citation Index Expanded - SCIE
uct.indizacionScopus
uct.indizacionPubMed Central (PMC)
uct.indizacionChemical Abstracts Service (CAS)
uct.indizacionMEDLINE
uct.indizacionEMBASE
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