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Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives
ArticleAbstract: Chagas disease, caused by the protozoan parasite Trypanosoma cruzi, remains a neglected endemic infePalabras claves:Antiprotozoal agents, Chagas disease, QSAR modelling, Thiazoles, Thiosemicarbazones, TRYPANOSOMA CRUZIAutores:Gómez Castaño J.A., Nossa González D.L., Pablo R. Duchowicz, Rozo W.Fuentes:scopusA comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases
ArticleAbstract: Selective inhibitors of target serine proteinases have a potential therapeutic role for the treatmenPalabras claves:1,2,5-Thiadiazolidin-3-one 1,1-dioxide, Flexible descriptors, molecular dynamics, QSAR Theory, serine proteasesAutores:Caram J.A., Castro E.A., Fernandez F.M., García J., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.Fuentes:scopusA theoretical study of a family of new quinoxaline derivatives
ArticleAbstract: Hybrid density functional calculations are performed on a series of 21 new quinoxaline derivatives,Palabras claves:1 H chemical shifts, Harmonic vibrational frequencies, Hybrid density functional theory, Multiple regression analysis, QSPR Theory, QuinoxalinesAutores:Albesa A.G., Castañeta H., Castro E.A., Diez R.P., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusQSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents
ArticleAbstract: In a continuing effort of our research group to identify new active compounds against MycobacteriumPalabras claves:Multivariable Linear Regression, QSAR, Quinoxaline oxides, Replacement method, TuberculosisAutores:Castro E.A., Monge A., Pablo R. Duchowicz, Vicente E.Fuentes:scopusQSAR models for the fumigant activity pbkp_rediction of essential oils
ArticleAbstract: The Quantitative Structure-Activity Relationships (QSAR) theory, which allows pbkp_redicting the insPalabras claves:essential oils, Fumigant activity, Molecular descriptors, Quantitative structure-activity relationshipsAutores:Bennardi D.O., Comelli N.C., Ortiz E.V., Pablo R. DuchowiczFuentes:scopusPbkp_redictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
ArticleAbstract: We constructed a pbkp_redictive model of the total deactivation rate constant (kt) of singlet oxygenPalabras claves:Enhanced replacement method, Genetic Algorithm, heterocycles, QSPR, singlet oxygenAutores:Cabrerizo F.M., Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Thomas A.H.Fuentes:scopus