Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/87339
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Título

A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results

AutorMeneses-Marcel, Alfredo; Marrero-Ponce, Yovani; Machado-Tugores, Yanesty; Montero-Torres, Alina; Montero Pereira, David; Escario, José Antonio; Nogal-Ruiz, Juan José; Ochoa, Carmen; Arán, Vicente J. CSIC ORCID; Martínez-Fernández, Antonio R.; García Sánchez, Roy N.
Fecha de publicación2005
EditorPergamon Press
CitaciónBioorganic and Medicinal Chemistry Letters 15: 3838- 3843 (2005)
ResumenA computational (virtual) screening test to identify potential trichomonacidals has been developed. Molecular structures of trichomonacidal and non-trichomonacidal drugs were represented using stochastic and non-stochastic atom-based quadratic indices and a linear discrimination analysis (LDA) was trained to classify molecules regarding their antiprotozoan activity. Validation tests revealed that our LDA-QSAR models recognize at least 88.24% of trichomonacidal lead-like compounds and suggest using this methodology in virtual screening protocols. These classification functions were then applied to find new lead antitrichomonal compounds. In this connection, the biological assays of eight compounds, selected by computational screening using the present models, give good results (87.50% of good classification). In general, most of the compounds showed high activity against Trichomonas vaginalis at the concentration of 100 μg/ml and low cytotoxicity to this concentration. In particular, two heterocyclic derivatives (VA7-67 and VA7-69) maintained their efficacy at 10 μg/ml with an important trichomonacidal activity (100.00% of reduction), but it is remarkable that the compound VA7-67 did not show cytotoxic effects in macrophage cultivations. This result opens a door to a virtual study considering a higher variability of the structural core already evaluated, as well as of other chemicals not included in this study. © 2005 Elsevier Ltd. All rights reserved.
URIhttp://hdl.handle.net/10261/87339
DOI10.1016/j.bmcl.2005.05.124
Identificadoresdoi: 10.1016/j.bmcl.2005.05.124
issn: 0960-894X
issn: 1464-3405
Aparece en las colecciones: (IQM) Artículos




Ficheros en este ítem:
Fichero Descripción Tamaño Formato
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo

CORE Recommender

SCOPUSTM   
Citations

69
checked on 25-mar-2024

WEB OF SCIENCETM
Citations

66
checked on 26-feb-2024

Page view(s)

305
checked on 28-mar-2024

Download(s)

108
checked on 28-mar-2024

Google ScholarTM

Check

Altmetric

Altmetric


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.