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Fusing docking scoring functions improves the virtual screening performance for discovering Parkinson’s disease dual target ligands
ArticleAbstract: Background: Virtual methodologies have become essential components of the drug discovery pipeline. SPalabras claves:Dual target ligands, Molecular docking, Parkinson’s Disease, Scoring fusionAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., 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:googlescopusAntifungal activity of n-(4-halobenzyl)amides against candida spp. and molecular modeling studies
ArticleAbstract: Fungal infections remain a high-incidence worldwide health problem that is aggravated by limited thePalabras claves:Anticandidal drugs, antimicrobial activity, Benzoic acid, Candida auris, Candidiasis, cinnamic acid, fungi, Molecular docking, Natural products, plantsAutores:da Silva C.R., Dias C.d.S., Duarte A.B.S., Júnior H.V.N., Montes R.C., Neto J.B.d.A., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopusCan docking scoring functions guarantee success in virtual screening?
Book PartAbstract: Computational methods such as virtual screening have an important role in drug discovery. Virtual scPalabras claves:Drug Discovery, Molecular docking, Scoring functions, Scoring performance, Structure-based drug discovery, Virtual ScreeningAutores:Eduardo Tejera, Yendrek Velasquez-López, Yunierkis Perez-CastilloFuentes:scopusSynthesis 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:googlescopusSynthetic Cinnamides and Cinnamates: Antimicrobial Activity, Mechanism of Action, and In Silico Study
ArticleAbstract: The severity of infectious diseases associated with the resistance of microorganisms to drugs highliPalabras claves:amides, Antimicrobial, Candida, cinnamic acid, esters, mechanism of action, Medicinal Plant, Molecular docking, Natural product, S. AureusAutores:de Morais M.C., de Oliveira Lima E., Sousa D.P.D., Yunierkis Perez-CastilloFuentes:googlescopusMolecular 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:googlescopus