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Ligand screening to pre-miRNA 149 G-quadruplex investigated by molecular dynamics

dc.contributor.authorCarvalho, Josué
dc.contributor.authorSantos, Tiago
dc.contributor.authorCarrilho, Rui
dc.contributor.authorSousa, Fani
dc.contributor.authorSalgado, Gilmar
dc.contributor.authorQueiroz, João
dc.contributor.authorCruz, Carla
dc.date.accessioned2020-01-10T10:20:24Z
dc.date.available2020-01-10T10:20:24Z
dc.date.issued2019
dc.description.abstractUsing a molecular dynamics approach, the study of the interaction between six different known ligands and a predicted pre-miRNA 149 RNA G-quadruplex (rG4) structure is reported. The stabilization of rG4 structures formed within the pre-miRNA stem-loop regions using small ligands is an attractive anticancer strategy. Particularly, miRNA-149 is upregulated in a variety of cancers such as prostate cancer and is therefore a potential target for drug development. The results show that ligands C8 and PhenDC3 interact with the rG4 structure via stacking interactions with the end G-quartets. Ligands [16]phenN2, [32]phen2N4 and pyridostatin on the other hand bind the loops/groove interface of the rG4 being H-bonding and electrostatic interactions the driving force of the interaction. The C8 precursor, C8-NH2, emphasizes the structural nuances of the rG4 short loops as the lack of a large terminal aromatic moiety produced a mixed stacking-groove binding mode. Overall, this study may help the design of specific ligands for pre-miRNA rG4 towards anticancer therapeutics development. Communicated by Ramaswamy H. Sarma.pt_PT
dc.description.versioninfo:eu-repo/semantics/updatedVersionpt_PT
dc.identifier.citationJosué Carvalho, Tiago Santos, Rui Carrilho, Fani Sousa, Gilmar F. Salgado, João António Queiroz & Carla Cruz (2019): Ligand screening to pre-miRNA 149 G-quadruplex investigated by molecular dynamics, Journal of Biomolecular Structure and Dynamics, DOI: 10.1080/07391102.2019.1632743pt_PT
dc.identifier.doi10.1080/07391102.2019.1632743pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.6/8190
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherTaylor & Francispt_PT
dc.relationG-quadruplex aptamers for cervical cancer therapy
dc.relationNucleolin targeting by G-quadruplex aptamers for cervical cancer therapy
dc.relationDRug dElivery nAnosysteM for HPV infection therapy
dc.relation.publisherversionhttps://www.tandfonline.com/doi/full/10.1080/07391102.2019.1632743pt_PT
dc.subjectmiRNA 149pt_PT
dc.subjectRNA Gquadruplexpt_PT
dc.subjectMolecular dynamicspt_PT
dc.subjectLigand screeningpt_PT
dc.subjectThermodynamicspt_PT
dc.titleLigand screening to pre-miRNA 149 G-quadruplex investigated by molecular dynamicspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleG-quadruplex aptamers for cervical cancer therapy
oaire.awardTitleNucleolin targeting by G-quadruplex aptamers for cervical cancer therapy
oaire.awardTitleDRug dElivery nAnosysteM for HPV infection therapy
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F122953%2F2016/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/Investigador FCT/IF%2F00959%2F2015%2FCP1300%2FCT0002/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5665-PICT/MIT-EXPL%2FBIO%2F0008%2F2017/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5665-PICT/UTAP-EXPL%2FNTec%2F0015%2F2017/PT
oaire.citation.endPage11pt_PT
oaire.citation.startPage1pt_PT
oaire.citation.titleJournal of Biomolecular Structure and Dynamicspt_PT
oaire.fundingStreamInvestigador FCT
oaire.fundingStream5665-PICT
oaire.fundingStream5665-PICT
person.familyNamede Oliveira e Carvalho
person.familyNameAfonso dos Santos
person.familyNameCarrilho
person.familyNameSousa
person.familyNameQueiroz
person.familyNameCruz
person.givenNameJosué Leandro
person.givenNameTiago André
person.givenNameRui
person.givenNameFani
person.givenNameJoão
person.givenNameCarla
person.identifier.ciencia-id6E1B-8065-97D1
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person.identifier.ciencia-id6816-7888-F8B1
person.identifier.orcid0000-0003-3035-4881
person.identifier.orcid0000-0003-4620-0174
person.identifier.orcid0000-0002-9997-3448
person.identifier.orcid0000-0001-9996-2194
person.identifier.orcid0000-0002-3096-8325
person.identifier.orcid0000-0001-6630-1242
person.identifier.ridA-2014-2017
person.identifier.ridL-3104-2014
person.identifier.ridI-7806-2013
person.identifier.scopus-author-id7005110268
person.identifier.scopus-author-id7003705645
person.identifier.scopus-author-id7202701394
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.embargofctCopyright cedido à editora no momento da publicaçãopt_PT
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
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