New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors

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dc.contributor.authorMeneses Marcel, Alfredo
dc.contributor.authorRivera Borroto, Oscar Miguel
dc.contributor.authorMarrero Ponce, Yovani
dc.contributor.authorMontero Torres, Alina
dc.contributor.authorMachado Tugores, Yanetsy
dc.contributor.authorEscario, José Antonio
dc.contributor.authorGómez Barrio, Alicia
dc.contributor.authorMontero Pereira, David
dc.contributor.authorNogal Ruiz, Juan José
dc.contributor.authorKouznetsov, Vladimir V.
dc.contributor.authorOchoa Puentes, Christian
dc.contributor.authorBohórquez, Arnaold R.
dc.contributor.authorGrau Ábalo, Ricardo del Corazón
dc.contributor.authorTorrens, Francisco
dc.contributor.authorIbarra Velarde, Froylán
dc.contributor.authorArán, Vicente J.
dc.contributor.departmentUniversidad Central "Marta Abreu" de Las Villas. Facultad de Química y Farmacia. Departamento de Farmaciaen_US
dc.contributor.departmentUniversidad Complutense de Madrid. Facultad de Farmaciaen_US
dc.contributor.departmentUniversidad Central "Marta Abreu" de Las Villas. Facultad de Matemática Física y Computación. Centro de Estudios Informáticosen_US
dc.contributor.departmentInstituto de Ciencias Moleculares. Universidad de Valenciaen_US
dc.contributor.departmentUniversidad Industrial de Santander, Bucaramanga, Colombia .Laboratorio de Química Orgánica y Biomolecularen_US
dc.contributor.departmentUniversidad Nacional Autónoma de Méxicoen_US
dc.coverage.spatialSanta Claraen_US
dc.date.accessioned2018-03-09T00:27:53Z
dc.date.available2018-03-09T00:27:53Z
dc.date.issued2008
dc.description.abstractBond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel lead trichomonacidals. The obtained LDA-based quantitative structure-activity relationships (QSAR) models, using nonstochastic and stochastic indices, were able to classify correctly 87.91% (87.50%) and 89.01% (84.38%) of the chemicals in training (test) sets, respectively. They showed large Matthews correlation coefficients of 0.75 (0.71) and 0.78 (0.65) for the training (test) sets, correspondingly. Later, both models were applied to the virtual screening of 21 chemicals to find new lead antitrichomonal agents. Predictions agreed with experimental results to a great extent because a correct classification for both models of 95.24% (20 of 21) of the chemicals was obtained. Of the 21 compounds that were screened and synthesized, 2 molecules (chemicals G-1, UC-245) showed high to moderate cytocidal activity at the concentration of 10 mg/ml, another 2 compounds (G-0 and CRIS-148) showed high cytocidal activity only at the concentration of 100 mg/ml, and the remaining chemicals (from CRIS-105 to CRIS-153, except CRIS-148) were inactive at these assayed concentrations. Finally, the best candidate, G-1 (cytocidal activity of 100% at 10 mg/ml) was in vivo assayed in ovariectomized Wistar rats achieving promising results as a trichomonacidal drug-like compound. (Journal of Biomolecular Screening 2008:785-794).en_US
dc.identifier.doi10.1177/1087057108323122en_US
dc.identifier.issn10870571en_US
dc.identifier.urihttps://dspace.uclv.edu.cu/handle/123456789/8866
dc.language.isoen_USen_US
dc.relation.journalJournal of Biomolecular Screeningen_US
dc.rightsEste documento es propiedad patrimonial de la editorial Sage Science Press que se reserva todos los derechos. La UCLV reproduce el mismo con fines exclusivamente educativos y científicos, restringiendo su empleo a la comunidad universitaria de nuestro centro. Los usarios están obligados a emplear este documento sin ánimos de lucro y sin realizar otras reproducciones, así como a citar el material y sus autores cada vez que sea utilizado.en_US
dc.rights.holderSage Science Pressen_US
dc.subjectLDA-based QSAR modelen_US
dc.subjectVirtual screeningen_US
dc.subjectLead generationen_US
dc.subjectTrichomonacidal activityen_US
dc.subjectCytostatic activityen_US
dc.subjectCytocidal activityen_US
dc.subjectTrichomomasen_US
dc.titleNew antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptorsen_US
dc.typeArticleen_US
dc.type.article1en_US

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