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Article(8)
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European Journal of Medicinal Chemistry(3)
Bioorganic and Medicinal Chemistry(2)
Bioorganic and Medicinal Chemistry Letters(1)
Chemical Biology and Drug Design(1)
European Journal of Pharmaceutical Sciences(1)
Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
ArticleAbstract: Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classiPalabras claves:Bond-based quadratic indices, Cytotoxicity, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trypanosomicidal, Virtual ScreeningAutores:Bello A., Garit J., Gómez-Barrio A., Kouznetsov V.V., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Torres D., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusA novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds
ArticleAbstract: A non-stochastic quadratic fingerprints-based approach is introduced to classify and design, in a raPalabras claves:Antitrypanosomal compounds, Chagas' disease, LDA-based-QSAR-model, Non-stochastic quadratic indices, QSAR, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Rolón M.S., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusActivity of a hydroxybibenzyl bryophyte constituent against Leishmania spp. and Trypanosoma cruzi: In silico, in vitro and in vivo activity studies
ArticleAbstract: The synthesis and potent antiprotozoal activity of 14-hydroxylunularin, a natural hydroxybibenzyl brPalabras claves:bryophytes, Hydroxybibenzyl constituents, LEISHMANIA, TOMOCOMD software, TRYPANOSOMA CRUZIAutores:Ferreira M.E., Gómez-Barrio A., Heguaburu V., Montero-Torres A., Nakayama H., Pandolfi E., Rojas-De-Arias A., Roldos V., Rolón M.S., Sanabria L., Torres S., Trucco F., Vega C., Yaluff G., Yovani Marrero-PonceFuentes:googlescopusNew ligand-based approach for the discovery of antitrypanosomal compounds
ArticleAbstract: The antitrypanosomal activity of 10 already synthesized compounds was in silico pbkp_redicted as welPalabras claves:Antitypanosomal compound, LDA-model, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusIdentification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds
ArticleAbstract: Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicPalabras claves:Anti-epimastigote elimination, Atom-based bilinear indices, Cytotoxicity, TRYPANOSOMA CRUZI, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Kouznetsov V.V., Puentes C.O., Rolón M.S., Romero Bohórquez A.R., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusLigand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support
ArticleAbstract: Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report tPalabras claves:Amastigote susceptibility assay, Anti-epimastigote elimination, Bond-based linear indices, TRYPANOSOMA CRUZI, TrypanosomicidalAutores:Abad C., Arán V.J., Bello A., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusSynthesis and antiprotozoan evaluation of new alkyl-linked bis(2-thioxo-[1,3,5]thiadiazinan-3-yl) carboxylic acids
ArticleAbstract: Two new series of several alkyl-linked bis(2-thioxo-[1,3,5]thiadiazinan-3- yl) carboxylic acids werePalabras claves:Antiparasitics, chemotherapy, Thiadiazine-2-thioneAutores:Coro J., Gómez-Barrio A., Hortensia Rodriguez Cabrera, Montero D., Nogal-Ruiz J.J., Perez-Pineiro R., Rolón M.S., Suárez Navarro M., Vega C.Fuentes:scopusSynthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug
ArticleAbstract: Chagas disease chemotherapy, currently based on only two drugs, nifurtimox and benznidazole, is farPalabras claves:Antiprotozoan agents, Chagas disease, CLÚSTER ANALYSIS, Cytotoxicity, Indazoles, Structure-activity relationshipsAutores:Arán V.J., Fonseca-Berzal C., Gálvez J., García-Trevijano J.A.E., Gómez-Barrio A., Montero-Torres A., Rolón M.S., Vega M.C., Yovani Marrero-PonceFuentes:googlescopus