Meneses Marcel, AlfredoMarrero Ponce, YovaniMachado Tugores, YanetsyMontero Torres, AlinaMontero Pereira, DavidEscario, José AntonioNogal Ruiz, Juan JoséOchoa, CarmenArán, Vicente J.Martínez Fernández, Antonio R.García Sánchez, Rory N.2018-03-092018-03-0920050960-894Xhttps://dspace.uclv.edu.cu/handle/123456789/8865A 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 lg/ml and low cytotoxicity to this concentration. In particular, two heterocyclic derivatives (VA7-67 and VA7-69) maintained their efficacy at 10 lg/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 studyen-USEste documento es propiedad patrimonial de la editorial Elsevier Ltd. que se reserva todos los derechos. La UCLV reproduce el mismo con fines exclusivamente educativos y cientificos, restringiendo su empleo a la comunidad universitaria de nuestro centro. Los usarios están obligados a emplear este documento sin amimos de lucro y sin realizar otras reproducciones, asi como a citar el material y sus autores cada vez que sea utilizadoAtom-based quadratic indicesíndices cuadráticosLDA-based modelTrichomonacidal activityCytotoxic propertiesTrichomomasDiseño de fármacosArticleElsevier Ltd.10.1016/j.bmcl.2005.05.124