Braga S F, Galvão D S
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, CP 6165, CEP 13083-970, Campinas -SP, Brazil.
J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):1987-97. doi: 10.1021/ci049837u.
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.
