A Structure-activity Study Of Taxol, Taxotere, And Derivatives Using The Electronic Indices Methodology (eim).

dc.creatorBraga, S F
dc.creatorGalvão, D S
dc.date
dc.date2015-11-27T12:52:45Z
dc.date2015-11-27T12:52:45Z
dc.date.accessioned2018-03-29T00:58:39Z
dc.date.available2018-03-29T00:58:39Z
dc.identifierJournal Of Chemical Information And Computer Sciences. v. 43, n. 2, p. 699-706
dc.identifier0095-2338
dc.identifier10.1021/ci025640v
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/12653540
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/195702
dc.identifier12653540
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1295935
dc.descriptionAmong the new families of effective anticancer drugs, the natural product paclitaxel (Taxol/Bristol-Myers-Squibb) and its semisynthetic derivative docetaxel (Taxotere/Rhone-Poulenc Rorer) are probably the most promising agents under investigation. Surprisingly considering their importance no detailed quantum mechanical studies have been carried out for these drugs. In this work we report the first structure--activity relationship (SAR) studies for 20 taxoid structures using molecular descriptors from all-electron quantum methods. The used methods were the pattern-recognition Principal Component Analysis (PCA), Hierarchical Clustering Analysis (HCA), and the recently developed Electronic Indices Methodology (EIM). The combined use of EIM with PCA/HCA methodologies was able to correctly classify active and inactive taxoids with 100% of accuracy using only a few universal quantum molecular descriptors. It was possible to identify the electronic features defining active molecules. This information can be used to select and design new active compounds. The combined use of EIM with PCA/HCA can be a new and very efficient tool in the field of computer assisted drug design.
dc.description43
dc.description699-706
dc.languageeng
dc.relationJournal Of Chemical Information And Computer Sciences
dc.relationJ Chem Inf Comput Sci
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subjectAntineoplastic Agents, Phytogenic
dc.subjectCluster Analysis
dc.subjectElectrons
dc.subjectModels, Chemical
dc.subjectMolecular Structure
dc.subjectPaclitaxel
dc.subjectPrincipal Component Analysis
dc.subjectQuantum Theory
dc.subjectStructure-activity Relationship
dc.subjectTaxoids
dc.subjectThermodynamics
dc.titleA Structure-activity Study Of Taxol, Taxotere, And Derivatives Using The Electronic Indices Methodology (eim).
dc.typeArtículos de revistas


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