title: Benzo[c]quinolizin-3-ones theoretical investigation: SAR analysis and application to nontested compounds.
abstract: We investigate with the use of theoretical methodologies the activity of a set of 41 benzo[c]quinolizin-3-ones (BC3), some of them explored as selective inhibitors of the human 5alpha-reductase steroid. For the structure-activity study we have considered dividing the molecules into groups of tested and nontested compounds. Semiempirical calculations and pattern recognition methods such as Electronic Indices Methodology (EIM), Principal Components Analysis (PCA), Hierarchical Cluster Analysis (HCA), and K-Nearest Neighbors (KNN) have been applied to search for a correlation between experimental activity and theoretical descriptors. Our results show that it is possible to directly correlate some molecular quantum descriptors with BC3 biological activity. This information can be used in principle to identify active/inactive untested compounds and/or to design new active compounds.
authors.affiliation: Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, CP 6165, CEP 13083-970, Campinas -SP, Brazil. scheila@ifi.unicamp.br
authors.forename: S F
authors.initials: SF
authors.lastname: Braga
authors.forename: D S
authors.initials: DS
authors.lastname: Galvão
mesh_terms: D058891:5-alpha Reductase Inhibitors; D000465:Algorithms; D003198:Computer Simulation; D015394:Molecular Structure; D011807:Quinolizines / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D058891:5-alpha Reductase Inhibitors; D011807:Quinolizines