dc.creatorTurra, Kely Medeiros
dc.creatorMesquita Pasqualoto, Kerly Fernanda
dc.creatorde Moraes Barros, Silvia Berlanga
dc.date.accessioned2013-10-30T15:33:12Z
dc.date.accessioned2018-07-04T16:04:25Z
dc.date.available2013-10-30T15:33:12Z
dc.date.available2018-07-04T16:04:25Z
dc.date.created2013-10-30T15:33:12Z
dc.date.issued2013-08-02
dc.identifierINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, HOBOKEN, v. 112, n. 20, Special Issue, supl. 1, Part 3, pp. 3374-3389, OCT 15, 2012
dc.identifier0020-7608
dc.identifierhttp://www.producao.usp.br/handle/BDPI/36840
dc.identifier10.1002/qua.24222
dc.identifierhttp://dx.doi.org/10.1002/qua.24222
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1631250
dc.description.abstractMatrix metalloproteinases (MMPs) constitute a family of zinc-dependent proteases involved in the extracellular matrix degradation. MMP-2 and MMP9 are overexpressed in several human cancer types, including melanoma, thus the development of new compounds to inhibit MMPs' activity is desirable. Molecular dynamic simulation and molecular properties calculations were performed on a set of novel beta-N-biaryl ether sulfonamide-based hydroxamates, reported as MMP-2 and MMP-9 inhibitors, for providing data to develop an exploratory analysis. Thermodynamic, electronic, and steric descriptors have significantly discriminated highly active from moderately and less active inhibitors of MMP-2 whereas apparent partition coefficient at pH 1.5 was also significant for the MMP-9 data set. Compound 47 was considered an outlier in all analysis, indicating the presence of a bulky substituent group in R3 is crucial to this set of inhibitors for the establishment of molecular interactions with the S1 subsite of both enzymes, but there is a limit. (C) 2012 Wiley Periodicals, Inc.
dc.languageeng
dc.publisherWILEY-BLACKWELL
dc.publisherHOBOKEN
dc.relationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
dc.rightsCopyright WILEY-BLACKWELL
dc.rightsclosedAccess
dc.subjectMETALLOPROTEINASES
dc.subjectMOLECULAR DYNAMICS
dc.subjectMELANOMA
dc.subjectEXPLORATORY DATA ANALYSIS
dc.subjectMOLECULAR MODELING
dc.titleA novel set of ss-N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation
dc.typeArtículos de revistas


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