Publication
Ligand screening to pre-miRNA 149 G-quadruplex investigated by molecular dynamics
dc.contributor.author | Carvalho, Josué | |
dc.contributor.author | Santos, Tiago | |
dc.contributor.author | Carrilho, Rui | |
dc.contributor.author | Sousa, Fani | |
dc.contributor.author | Salgado, Gilmar | |
dc.contributor.author | Queiroz, João | |
dc.contributor.author | Cruz, Carla | |
dc.date.accessioned | 2020-01-10T10:20:24Z | |
dc.date.available | 2020-01-10T10:20:24Z | |
dc.date.issued | 2019 | |
dc.description.abstract | Using 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.version | info:eu-repo/semantics/updatedVersion | pt_PT |
dc.identifier.citation | Josué 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: 10.1080/07391102.2019.1632743 | pt_PT |
dc.identifier.doi | 10.1080/07391102.2019.1632743 | pt_PT |
dc.identifier.uri | http://hdl.handle.net/10400.6/8190 | |
dc.language.iso | eng | pt_PT |
dc.peerreviewed | yes | pt_PT |
dc.publisher | Taylor & Francis | pt_PT |
dc.relation | G-quadruplex aptamers for cervical cancer therapy | |
dc.relation | Nucleolin targeting by G-quadruplex aptamers for cervical cancer therapy | |
dc.relation | DRug dElivery nAnosysteM for HPV infection therapy | |
dc.relation.publisherversion | https://www.tandfonline.com/doi/full/10.1080/07391102.2019.1632743 | pt_PT |
dc.subject | miRNA 149 | pt_PT |
dc.subject | RNA Gquadruplex | pt_PT |
dc.subject | Molecular dynamics | pt_PT |
dc.subject | Ligand screening | pt_PT |
dc.subject | Thermodynamics | pt_PT |
dc.title | Ligand screening to pre-miRNA 149 G-quadruplex investigated by molecular dynamics | pt_PT |
dc.type | journal article | |
dspace.entity.type | Publication | |
oaire.awardTitle | G-quadruplex aptamers for cervical cancer therapy | |
oaire.awardTitle | Nucleolin targeting by G-quadruplex aptamers for cervical cancer therapy | |
oaire.awardTitle | DRug dElivery nAnosysteM for HPV infection therapy | |
oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F122953%2F2016/PT | |
oaire.awardURI | info:eu-repo/grantAgreement/FCT/Investigador FCT/IF%2F00959%2F2015%2FCP1300%2FCT0002/PT | |
oaire.awardURI | info:eu-repo/grantAgreement/FCT/5665-PICT/MIT-EXPL%2FBIO%2F0008%2F2017/PT | |
oaire.awardURI | info:eu-repo/grantAgreement/FCT/5665-PICT/UTAP-EXPL%2FNTec%2F0015%2F2017/PT | |
oaire.citation.endPage | 11 | pt_PT |
oaire.citation.startPage | 1 | pt_PT |
oaire.citation.title | Journal of Biomolecular Structure and Dynamics | pt_PT |
oaire.fundingStream | Investigador FCT | |
oaire.fundingStream | 5665-PICT | |
oaire.fundingStream | 5665-PICT | |
person.familyName | de Oliveira e Carvalho | |
person.familyName | Afonso dos Santos | |
person.familyName | Carrilho | |
person.familyName | Sousa | |
person.familyName | Queiroz | |
person.familyName | Cruz | |
person.givenName | Josué Leandro | |
person.givenName | Tiago André | |
person.givenName | Rui | |
person.givenName | Fani | |
person.givenName | João | |
person.givenName | Carla | |
person.identifier.ciencia-id | 6E1B-8065-97D1 | |
person.identifier.ciencia-id | 6517-B7D0-2B07 | |
person.identifier.ciencia-id | 991D-2E13-A840 | |
person.identifier.ciencia-id | 931E-B66D-E341 | |
person.identifier.ciencia-id | 6816-7888-F8B1 | |
person.identifier.orcid | 0000-0003-3035-4881 | |
person.identifier.orcid | 0000-0003-4620-0174 | |
person.identifier.orcid | 0000-0002-9997-3448 | |
person.identifier.orcid | 0000-0001-9996-2194 | |
person.identifier.orcid | 0000-0002-3096-8325 | |
person.identifier.orcid | 0000-0001-6630-1242 | |
person.identifier.rid | A-2014-2017 | |
person.identifier.rid | L-3104-2014 | |
person.identifier.rid | I-7806-2013 | |
person.identifier.scopus-author-id | 7005110268 | |
person.identifier.scopus-author-id | 7003705645 | |
person.identifier.scopus-author-id | 7202701394 | |
project.funder.identifier | http://doi.org/10.13039/501100001871 | |
project.funder.identifier | http://doi.org/10.13039/501100001871 | |
project.funder.identifier | http://doi.org/10.13039/501100001871 | |
project.funder.identifier | http://doi.org/10.13039/501100001871 | |
project.funder.name | Fundação para a Ciência e a Tecnologia | |
project.funder.name | Fundação para a Ciência e a Tecnologia | |
project.funder.name | Fundação para a Ciência e a Tecnologia | |
project.funder.name | Fundação para a Ciência e a Tecnologia | |
rcaap.embargofct | Copyright cedido à editora no momento da publicação | pt_PT |
rcaap.rights | closedAccess | pt_PT |
rcaap.type | article | pt_PT |
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