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Farmacología y terapéutica(16)
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Fishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues
ArticleAbstract: Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-Palabras claves:Anti-inflammatory assay, Anti-inflammatory database, Atom-based bilinear indices, Bisacodyl, Diarylmethylpyridines, Repurposing, ToMoCoMD-CARDD softwareAutores:Arán V.J., Crawford A.D., De Witte P.A.M., Dumas F., Ferroud C., Giner R.M., Guerra Y.R., Lerari V., Marín M., Siverio-Mota D., Veítia M.S.I., Vicet-Muro L., Yovani Marrero-PonceFuentes:googlescopusBond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopusDiscovery of new antimalarials from commercial drugs by in silico and in vitro screening
ArticleAbstract: Increased efforts in antimalarial drug discovery are urgently needed. This paper applies a virtual sPalabras claves:Antimalarial drug, Plasmdium falciparum, Virtual ScreeningAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Marcel A.M., Thu H.L.T., Tugores Y.M., Yovani Marrero-PonceFuentes:googlescopusDiscovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
ArticleAbstract: In this report, we propose the combination of computational methods and in vivo primary screening inPalabras claves:Anti-inflammatory compound, Anti-inflammatory database, Atom-based quadratic indices, Computational Screening, Cytotoxicity, In vivo anti-inflammatory assay, lead generation, Learning machine-based QSAR, ToMoCoMD-CARDD software, zebrafishAutores:Arán V.J., Crawford A.D., De Witte P.A.M., Esguerra C.V., Gálvez-Llompart M., García-Domnech R., Giner R.M., María Lorena Cordero-Maldonado, Recio M.C., Siverio-Mota D., Torrens F., Yovani Marrero-PonceFuentes:scopusDiscovery of novel trichomonacidals using LDA-driven QSAR models and bond-based bilinear indices as molecular descriptors
ArticleAbstract: Few years ago, the World Health Organization estimated the number of adults with trichomoniasis at 1Palabras claves:Bond-based bilinear indices, LDA-Based QSAR Model, lead generation, ToMoCoMD-CARDD software, TrichomonacidalAutores:Alho M.A.M., Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Huesca-Guillén A., Ibarra-Velarde F., Meneses-Marcel A., Nogal-Ruiz J.J., Pereira D.M., Rivera N., Rivera-Barroto O.M., Torrens F., Vera-Montenegro Y., Vogel C., Yovani Marrero-PonceFuentes:googlescopusA computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices
ArticleAbstract: Computational approaches are developed to design or rationally select, from structural databases, nePalabras claves:Atom-Based Linear Index, Cytocidal activity, heterocycles, LDA-Based QSAR Model, Lead Antitrichomonal Compound, ToMoCoMD-CARDD software, Trichomonacidal Activity, Virtual ScreeningAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Pereira D.M., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results
ArticleAbstract: A computational (virtual) screening test to identify potential trichomonacidals has been developed.Palabras claves:Atom-based quadratic indices, Cytotoxic properties, LDA-based model, ToMoCoMD-CARDD software, TrichomonacidalAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Pereira D.M., Yovani Marrero-PonceFuentes:googlescopusA new type of quinoxalinone derivatives affects viability, invasion, and intracellular growth of Toxoplasma gondii tachyzoites in vitro
ArticleAbstract: Quinoxalinone derivatives, identified as VAM2 compounds (7-nitroquinoxalin-2-ones), were evaluated aPalabras claves:Apicomplexan, In silico drug design, Pellicle, Quinoxalinone derivatives, ToMoCoMD-CARDD, Toxoplasma gondiiAutores:Arán V.J., Castro Elizalde K.N., Gómez de León C.T., González Pozos S., Martins Alho M.A., Mondragón Castelán M., Mondragón R., Ramírez Flores C.J., Ricardo M.G., Rivera N., 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:googlescopusA sequential procedure for rapid and accurate identification of putative trichomonacidal agents
ArticleAbstract: In the current report, a sequential step-wise methodology based on in silico, in vitro and in vivo ePalabras claves:in vitro, In vivo, QSAR, ToMoCoMD-CARDD, Trichomonas vaginalis, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Ibáñez-Escribano A., Meneses-Marcel A., Nogal-Ruiz J.J., Yovani Marrero-PonceFuentes:googlescopus