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Bond-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:googlescopusAntiprotozoan lead discovery by aligning dry and wet screening: Pbkp_rediction, synthesis, and biological assay of novel quinoxalinones
ArticleAbstract: Protozoan parasites have been one of the most significant public health problems for centuries and sPalabras claves:Antimalarial, Antiprotozoan database, Antitoxoplasma, antitrichomonas, Antitrypanosomal, classification model, Cytotoxicity, In silico study, In vitro assay, Leishmanicide, Machine learning-based QSAR, Non-stochastic and stochastic linear indices, ToMoCoMD-CARDD softwareAutores:Arán V.J., Cabrera-Serra M.G., Chicharro R., García-Domenech R., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Ibarra-Velarde F., López-Arencibia A., Lorenzo-Morales J., Machado-Tugores Y., Martín-Navarro C., Martínez-Fernández A.R., Martins Alho M.A., Meneses-Marcel A., Mondragón M., Mondragón R., Montero-Torres A., Nogal-Ruiz J.J., Pérez-Giménez F., Piñero J.E., Rivera N., Rolón M.S., Stephen Jones Barigye, Tytgat J., Vega M.C., Yovani Marrero-PonceFuentes:scopus4-Aryl(benzyl)amino-4-heteroarylbut-1-enes as building blocks in heterocyclic synthesis. 4.<sup>1</sup> synthesis of 4,6-dimethyl-5-nitro(amino)- 2-pyridylquinolines and their antiparasitic activities
ArticleAbstract: New nitro- and aminoquinoline derivatives containing a pyridyl nucleus were synthesized from 6,8-disPalabras claves:Aminoquinolines, Antichagasic, Cytotoxic properties, Nitroquinolines, TrichomonacidalAutores:Bahsas A., Fernández Portillo C., Gómez-Barrio A., Juan Manuel Amaro-Luis, Kouznetsov V.V., Montero Pereira D., Muelas Serrano S., Nogal-Ruiz J.J., Ochoa C., Tibaduiza B., Vargas Méndeź L.Y.Fuentes:scopusA 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:googlescopusDrug repositioning for novel antitrichomonas from known antiprotozoan drugs using hierarchical screening
ArticleAbstract: Aim: Metronidazole is the most widely used drug in trichomoniasis therapy. However, the emergence ofPalabras claves:antitrichomonas, QSAR, QuBiLS-MAS, ToMoCoMD-CARDD, Trichomonas vaginalisAutores:Arán-Redó V.J., César R. García-Jacas, Enrique Terán, García-Trevijano J.A.E., Gómez-Barrio A., Ibáñez-Escribano A., Machado-Tugores Y., Meneses-Marcel A., Nogal-Ruiz J.J., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusNew antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors
ArticleAbstract: Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analPalabras claves:Bond-based TOMOCOMD-CARDD quadratic indices, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Ibarra-Velarde F., Kouznetsov V.V., Machado-Tugores Y., Meneses-Marcel A., Montero A., Montero Pereira D., Nogal-Ruiz J.J., Ochoa Puentes C., Rivera-Borroto O.M., Romero Bohórquez A.R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusNon-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds
ArticleAbstract: In order to explore the ability of non-stochastic quadratic indices to encode chemical information iPalabras claves:Antimalarial compounds, Lda, Non-stochastic quadratic index, QSAR, ToMoCoMD-CARDD softwareAutores:Arán V.J., García-Sánchez R.N., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Torrens F., Yovani Marrero-PonceFuentes:googlescopusSynthesis and antiparasitic properties of new 4-N-benzylamino-4-hetarylbut- 1-enes
ArticleAbstract: New derivatives of 4-N-benzylamino-4-hetarylbut-1-ene containing a pyridyl nucleus were synthesizedPalabras claves:Antichagasic, Benzazepines, Homoallylamines, N-oxides, Trichomonacidal propertiesAutores:Bahsas A., Fernández Portillo C., Gómez-Barrio A., Juan Manuel Amaro-Luis, Kouznetsov V.V., Martínez J., Montero Pereira D., Muelas Serrano S., Nogal-Ruiz J.J., Ochoa C., Ochoa Puentes C., Rivero Castro J., Stashenko E.E.Fuentes:scopusSynthesis 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:scopus