title: Quantitative structure-activity relationships for anticancer activity of 2-phenylindoles using mathematical molecular descriptors.
abstract: Calculated atom pairs (APs) and a set of 369 topological indices (TIs) calculated by POLLY, Triplet, and Molconn-Z software were used to develop QSARs for anticancer activity of a group of 2-phenyl indoles. The TIs included both topostructural (TS) and topochemical (TC) indices. Results show that ridge regression using TS indices, TC indices, and atom pairs produced high-quality models for the prediction of anticancer activity of a set of 89 phenylindole derivatives. Quality of QSARs derived in this paper is comparable or superior to both CoMFA and other statistical models reported for 2-phynylindoles in the earlier published literature. Easily calculated molecular descriptors like TIs and APs used in this paper may find application in the QSAR and in silico prediction of bioactivity of new phenylindole derivatives.
authors.affiliation: Natural Resources Research Institute, University of Minnesota Duluth, 55811, USA. sbasak@nrri.umn.edu
authors.forename: Subhash C
authors.initials: SC
authors.lastname: Basak
authors.forename: Qianhong
authors.initials: Q
authors.lastname: Zhu
authors.forename: Denise
authors.initials: D
authors.lastname: Mills
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001943:Breast Neoplasms / Q000188:drug therapy; D045744:Cell Line, Tumor; D015195:Drug Design; D005260:Female; D006801:Humans; D007211:Indoles / Q000737:chemistry* / Q000494:pharmacology*; D008954:Models, Biological; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D007211:Indoles; C542223:2-phenylindole