title: Predicting anti-cancer activity of quinoline derivatives: CoMFA and CoMSIA approach.
abstract: The 3D quantitative structure-activity relationships of 31 quinoline nuclei containing compounds and their biological activity have been investigated to establish various models. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) studies resulted in reliable and significant computational models. The obtained CoMFA model showed high predictive ability with q(2) = 0.592, r(2) = 0.966 and standard error of estimation (SEE) = 0.167, explaining majority of the variance in the data with two principal components. Predictions obtained with CoMSIA steric, electrostatic, hydrophobic, hydrogen-bond acceptor and donor fields (q(2) = 0.533, r(2) = 0.985) showed high prediction ability with minimum SEE (0.111) and four principal components. The information obtained from the CoMFA and CoMSIA contour maps can be utilized for the design and development of topoisomerase-II inhibitors for synthesis.
authors.affiliation: Department of Pharmaceutical Sciences, Dr. Hari Singh Gour Vishwavidyalaya, Sagar, India.
authors.forename: Ankur
authors.initials: A
authors.lastname: Vaidya
authors.forename: Abhishek Kumar
authors.initials: AK
authors.lastname: Jain
authors.forename: Prashantha
authors.initials: P
authors.lastname: Kumar
authors.forename: Sushil Kumar
authors.initials: SK
authors.lastname: Kashaw
authors.forename: Ram Kishore
authors.initials: RK
authors.lastname: Agrawal
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D004250:DNA Topoisomerases, Type II / Q000378:metabolism; D004354:Drug Screening Assays, Antitumor; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry / Q000494:pharmacology*; D012044:Regression Analysis; D059005:Topoisomerase II Inhibitors / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D000970:Antineoplastic Agents; D011804:Quinolines; D059005:Topoisomerase II Inhibitors; D004250:DNA Topoisomerases, Type II