Benzo[c]quinolizin-3-ones Theoretical Investigation: SAR Analysis and Application to Untested Compounds

In 2004, a study was conducted on a set of 41 benzo[c]quinolizin-3-ones (BC3), some of which were explored as selective inhibitors of the human 5α-reductase steroid. The researchers divided the molecules into groups of tested and untested compounds for the structure-activity study. They used 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) to find a correlation between experimental activity and theoretical descriptors. The results showed that it was possible to directly correlate some molecular quantum descriptors with BC3 biological activity. This information could be used to identify active/inactive untested compounds and/or to design new active compounds.