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Cytotoxic 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:scopusEnsemble-based modeling of chemical compounds with antimalarial activity
ArticleAbstract: Background: Malaria or Paludism is a tropical disease caused by parasites of the Plasmodium genre anPalabras claves:Antimalarial activity, Ensemble modeling, Genetic Algorithms, Majority vote, Malaria disease, QSARAutores:Benfenati E., Borges F., Caballero-Alfonso A.Y., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Vinicio Danilo Armijos-Jaramillo, Yunierkis Perez-CastilloFuentes:scopusMolecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling
ArticleAbstract: Bacterial β-ketoacyl-acyl carrier protein synthase III (FabH) has become an attractive target for thPalabras claves:FabH, Molecular docking, molecular dynamics, Multiple receptor conformations dockingAutores:Froeyen M., Nowé A., Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopusStructure-Function Relationships in the Human P-Glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations
ArticleAbstract: P-Glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette superfamily oPalabras claves:ABC transporter, conformational changes, molecular dynamics simulations, multidrug resistance (MDR), P-GlycoproteinAutores:Minovski N., Mora Lagares L., Novič M., Yunierkis Perez-CastilloFuentes:scopusStructure–function relationships in the human p‐glycoprotein (Abcb1): Insights from molecular dynamics simulations
ArticleAbstract: P‐glycoprotein (P‐gp) is a transmembrane protein belonging to the ATP binding cassette superfamily oPalabras claves:ABC transporter, conformational changes, molecular dynamics simulations, multidrug resistance (MDR), P‐glycoproteinAutores:Minovski N., Mora Lagares L., Novič M., Yunierkis Perez-CastilloFuentes:googlescopusSynthesis of Coumarin and Homoisoflavonoid Derivatives and Analogs: The Search for New Antifungal Agents
ArticleAbstract: A set of twenty-four synthetic derivatives, with coumarin and homoisoflavonoid cores and structuralPalabras claves:Antimicrobial, Candida, coumarin, drug, flavonoid, mechanism of action, Medicinal Plant, Molecular docking, Natural productsAutores:Alves D.d.N., De Castro R.D., Ferreira A.R., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopusSynthesis, Antibacterial Evaluation, and QSAR of Caffeic Acid Derivatives
ArticleAbstract: The present study evaluates the antibacterial effects of a set of 16 synthesized caffeic acid esterPalabras claves:Autores:Araújo M.O., Freire Pessoa H.L., Lira A.B., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopus