An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking

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dc.contributor.authorCañizares-Carmenatea, Yudith
dc.contributor.authorMena-Uleciab, Karel
dc.contributor.authorPerera-Sardiñac, Yunier
dc.contributor.authorTorrensd, Francisco
dc.contributor.authorCastillo-Garit, Juan A.
dc.date.accessioned2021-11-09T14:05:11Z
dc.date.available2021-11-09T14:05:11Z
dc.date.issued2019-12
dc.descriptionIndexación: Scopuses
dc.description.abstractThermolysin is a bacterial proteolytic enzyme, considered by many authors as a pharmacological and biological model of other mammalian enzymes, with similar structural characteristics, such as angiotensin converting enzyme and neutral endopeptidase. Inhibitors of these enzymes are considered therapeutic targets for common diseases, such as hypertension and heart failure. In this report, a mathematical model of Multiple Linear Regression, for ordinary least squares, and genetic algorithm, for selection of variables, are developed and implemented in QSARINS software, with appropriate parameters for its fitting. The model is extensively validated according to OECD standards, so that its robustness, stability, low correlation of descriptors and good predictive power are proven. In addition, it is found that the model fit is not the product of a random correlation. Two possible outliers are identified in the model application domain but, in a molecular docking study, they show good activity, so we decide to keep both in our database. Finally, 141 and 69 compounds (2.5 ⩽ pKi < 3.5 and pKi ⩾ 3.5, respectively) are identified as potential Thermolysin inhibitors, concluding that the proposed computational tools are an efficient method for the identification of new drugs that could inhibit this enzyme. © 2016 The Authorses
dc.description.urihttps://www-sciencedirect-com.recursosbiblioteca.unab.cl/science/article/pii/S187853521630171X?via%3Dihub
dc.identifier.doi10.1016/j.arabjc.2016.10.003
dc.identifier.issn1878-5352
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/20804
dc.language.isoenes
dc.publisherElsevier B.V.es
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectAntihypertensivees
dc.subjectDockinges
dc.subjectMultiple Linear Regressiones
dc.subjectQSARINSes
dc.subjectThermolysines
dc.subjectVirtual screeninges
dc.titleAn approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and dockinges
dc.typeArtículoes
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