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Drug Discovery Today(2)
Journal of Chemistry(2)
ACS Omega(1)
BioMed Research International(1)
Current Neuropharmacology(1)
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: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 desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
ArticleAbstract: Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite advancesPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Pham-The H., Thu H.L.T., Yunierkis Perez-CastilloFuentes:googlescopusActivity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
ReviewAbstract: The impact activity cliffs have on drug discovery is double-edged. For instance, whereas medicinal cPalabras claves:Autores:Borges F., Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Yunierkis Perez-CastilloFuentes:scopusFrom flamingo dance to (desirable) drug discovery: a nature-inspired approach
ReviewAbstract: The therapeutic effects of drugs are well known to result from their interaction with multiple intraPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Mangiatordi G.F., Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Schürer S.C., Yunierkis Perez-CastilloFuentes:googlescopusGallic Acid Alkyl Esters: Trypanocidal and Leishmanicidal Activity, and Target Identification via Modeling Studies
ArticleAbstract: Eight gallic acid alkyl esters (1–8) were synthesized via Fischer esterification and evaluated for tPalabras claves:gallic acid alkyl ester, Leishmania major, Leishmanicidal activity, Molecular docking, molecular dynamics simulations, Natural products, trypanocidal activity, Trypanosoma bruceiAutores:do Nascimento L.G., Sousa D.P.D., Steverding D., Yunierkis Perez-CastilloFuentes:googlescopusEnsemble-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:scopusPerturbation-theory machine learning (PTML) multilabel model of the CheMBL dataset of preclinical assays for antisarcoma compounds
ArticleAbstract: Sarcomas are a group of malignant neoplasms of connective tissue with a different etiology than carcPalabras claves:Autores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Arrasate S., Eduardo Tejera, González‐díaz H., Munteanu C.R., Sierra A.P., Yunierkis Perez-CastilloFuentes:googlescopusTrypanocidal mechanism of action and in silico studies of p-coumaric acid derivatives
ArticleAbstract: Trypanosoma species are responsible for chronic and systemic infections in millions of people aroundPalabras claves:antiparasitic activity, cinnamic acid, esters, Natural products, Neglected diseases, Phenylpropanoid, TrypanosomaAutores:De Almeida R.N., de Menezes R.R.P.P.B., Lopes S.P., Martins A.M.C., Monteiro M.L., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopus