title: Synthesis, evaluation and QSAR studies of 16-(4 & 3,4-substituted) benzylidene androstene derivatives as anticancer agents.
abstract: In a systematic effort aimed at identifying new steroidal cytotoxic agents with potent antipoliferative activity against cancer cells and developing their QSAR models, series of 4-nitro, 4-isopropyl, 4-methoxy and 3,4-dimethoxy substituted benzylidene androst-5-ene derivatives were synthesized. The selected compounds were evaluated for antineoplastic activity against a panel of three human cell lines-breast, CNS and lungs at NCI, Bethesda, USA. The results presented herein reports that compounds 7, 9, 10, 15,16, 18, 20-25, 30, 32-36 and 44 have been found to be active anticancer agents. The QSAR of 20 compounds was performed separately for each cell line and best-fit QSAR models are developed. The QSAR models obtained have shown significant correlations (r(2) range: 0.9163 to 0.8164) and good predictive performance (q(2) range: 0.8499- 0.6320). The validation of models has also been performed using the test set of compounds 5, 15 and 44.
authors.affiliation: K.L.E.S. College of Pharmacy, Rajajinagar II-Block, Bangalore- 560010, India. drsonaldubey@gmail.com
authors.forename: S
authors.initials: S
authors.lastname: Dubey
authors.forename: P
authors.initials: P
authors.lastname: Kaur
authors.forename: D P
authors.initials: DP
authors.lastname: Jindal
authors.forename: Y D
authors.initials: YD
authors.lastname: Satyanarayan
authors.forename: P
authors.initials: P
authors.lastname: Piplani
mesh_terms: D000736:Androstenes / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D001597:Benzylidene Compounds / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D045744:Cell Line, Tumor; D004354:Drug Screening Assays, Antitumor; D006801:Humans; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000736:Androstenes; D000970:Antineoplastic Agents; D001597:Benzylidene Compounds