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Chemoinformatics profiling of the chromone nucleus as a MAO-B/A<inf>2A</inf>AR dual binding scaffold
ArticleAbstract: Background: In the context of the current drug discovery efforts to find disease modifying therapiesPalabras claves:A adenosine receptor 2A, chemoinformatics, Chromones, Dual-target binder, Monoamine Oxidase B, Parkinson’s DiseaseAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Perera-Sardiña Y., Yunierkis Perez-CastilloFuentes:googlescopusComputational chemistry comparison of stable/nonstable protein mutants classification models based on 3d and topological indices
ArticleAbstract: In principle, there are different protein structural parameters that can be used in computational chPalabras claves:Protein stability, Protein structure, Spectral moments, topological indicesAutores:González‐díaz H., Podda G., Uriarte E., Yunierkis Perez-CastilloFuentes:googlescopusBioactivity and Molecular Docking Studies of Derivatives from Cinnamic and Benzoic Acids
ArticleAbstract: Over the last decade, there has been a dramatic increase in the prevalence and gravity of systemic fPalabras claves:Autores:Campos R.S., Cavalcanti B.C., Ferreira A.R., Júnior H.V.N., Lima T.C., Magalhães H.I.F., Neto J.B.d.A., Silva C.R., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopus3,5-Dinitrobenzoate and 3,5-Dinitrobenzamide Derivatives: Mechanistic, Antifungal, and in Silico Studies
ArticleAbstract: Fungal infections, including those caused by Candida spp., are recognized in immunocompromised indivPalabras claves:Autores:Andrade P.N., De Castro R.D., Duarte A.B.S., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopusA TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210)
ArticleAbstract: Lately, Quantitative Structure-Activity Relationship (QSAR) studies have been afar used to pbkp_rediPalabras claves:anticancer activity, Indolcarbazole, Leukemia antitumor agents, RebeccamycinAutores:García-Mera X., Molina-Ruiz R., Natalia Dias Soeiro Cordeiro M., Perez González M., Rodríguez-Borges J.E., Saíz-Urra L., Yunierkis Perez-CastilloFuentes:googlescopusCytotoxic and antifungal amides derived from ferulic acid: Molecular docking and mechanism of action
ArticleAbstract: Amides derived from ferulic acid have a wide spectrum of pharmacological activities, including antitPalabras claves:Autores:Bezerra D.P., De Castro R.D., de Morais M.C., de Souza Santos L., Silva V.R., Soares M.B.P., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopusArticle bioactive terpenes and their derivatives as potential SARS-CoV-2 proteases inhibitors from molecular modeling studies
ArticleAbstract: The coronavirus disease 2019 (COVID-19) pandemic is caused by a novel coronavirus; the Severe AcutePalabras claves:covid-19, MERS-CoV, Middle East Respiratory Syndrome Virus, Natural products, plants, saponins, SARS-CoV, SARS-COV-2, Terpenoid, virusesAutores:Bezerra Filho C.d.S.M., Diniz L.R.L., Elshabrawy H.A., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopusFrom a coenzyme-like mechanism to homochirality
ArticleAbstract: Inspired in a coenzyme-like behavior, an alternative mechanism to induce homochirality within a smalPalabras claves:Autocatalysis, Co-enzymatic reactions, Homochirality, Stochastic modelingAutores:José Suárez-Lezcano, Leyva Y., Martin O., Yovani Marrero-Ponce, Yunierkis Perez-CastilloFuentes:scopusEvolutionary algorithm-based generation of optimum peptide sequences with dengue virus inhibitory activity
ArticleAbstract: Background: There is currently no effective dengue virus (DENV) therapeutic. We aim to develop a genPalabras claves:Dengue Virus, Genetic Algorithm, MM-GBSA, peptide-protein docking, PeptidesAutores:García-De La Vega J.M., Garit J., Stephen Jones Barigye, Yunierkis Perez-CastilloFuentes:scopusDrugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M<sup>pro</sup> Protease
ArticleAbstract: Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syPalabras claves:covid-19, Drugs repurposing, molecular dynamics, QSAR, SARS-COV-2Autores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Eduardo Tejera, Munteanu C.R., Yunierkis Perez-CastilloFuentes:googlescopus