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Caffeoylquinic acids as inhibitors for HIV-I protease and HIV-I integrase: a molecular docking study

2016Journal article Open access
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dc.contributor.authorSerina, João C.
dc.contributor.authorCastilho, Paula C.
dc.contributor.authorFernandes, Miguel X.
dc.date.accessioned2020-09-17T08:53:56Z
dc.date.available2020-09-17T08:53:56Z
dc.date.issued2016
dc.description.abstractCaffeoylquinic acids are ubiquitous phenolic compounds with several health benefits to humans and they have been shown to be promisinganti-HIV compounds. In this work, molecular docking was used to study the inhibition of HIV-I integrase and protease using caffeoylquinic acids. It was possible to establish that the naturally occurring caffeoylquinic acids are not suitable as inhibitors for protease but are very good inhibitors for integrase. A new binding site was found for 3, 4-O-di-Caffeoylquinic acid between the chains of HIV-I integrase that could possibly lead to a disruption of the catalytic process of HIV-I integrase.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationSerina, J. C., Castilho, P. C., Fernandes, M. X., & Desk, S. (2016). Caffeoylquinic acids as inhibitors for HIV-I protease and HIV-I Integrase. A Molecular docking study. SDRP Journal of Computational Chemistry & Molecular Modelling, 1(2).pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/2885
dc.language.isoengpt_PT
dc.publisherSift Desk Journalspt_PT
dc.relationStrategic Project - UI 674 - 2014
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectHIVpt_PT
dc.subjectIntegrasept_PT
dc.subjectProteasept_PT
dc.subjectMolecular dockingpt_PT
dc.subjectIn silicopt_PT
dc.subjectCaffeoylquinic acidpt_PT
dc.subjectEnzyme inhibitionpt_PT
dc.subject.pt_PT
dc.subjectFaculdade de Ciências Exatas e da Engenhariapt_PT
dc.titleCaffeoylquinic acids as inhibitors for HIV-I protease and HIV-I integrase: a molecular docking studypt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleStrategic Project - UI 674 - 2014
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/PEst-OE%2FQUI%2FUI0674%2F2014/PT
oaire.citation.endPage37pt_PT
oaire.citation.startPage34pt_PT
oaire.citation.titleSDRP Journal of Computational Chemistry & Molecular Modellingpt_PT
oaire.citation.volume1(2)pt_PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameCastilho
person.familyNameFernandes
person.givenNamePaula C
person.givenNameMiguel Xavier
person.identifierA-4412-2013
person.identifier.ciencia-id6D15-8C69-A2E0
person.identifier.ciencia-idED1D-3C7A-467C
person.identifier.orcid0000-0002-8303-4286
person.identifier.orcid0000-0002-1840-616X
person.identifier.ridA-4373-2013
person.identifier.scopus-author-id35466972500
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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