title: 3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents.
abstract: A 3D-QSAR analysis of a new class of ring-substituted quinolines with anti-tuberculosis activity has been carried out by three methods-Comparative Molecular Field Analysis (CoMFA), CoMFA with inclusion of a hydropathy field (HINT), and Comparative Molecular Similarity Indices Analysis (CoMSIA). The conformation of the molecules was generated using a simulated annealing protocol and they were superimposed using features common to the set with database alignment (SYBYL) and field fit methods. Several statistically significant CoMFA, CoMFA with HINT, and CoMSIA models were generated. Prediction of the activity of a set of test molecules was the best for the CoMFA model generated with database alignment. Based upon the information contained in the CoMFA model, we have identified some novel features that can be incorporated into the quinoline framework to improve the activity.
authors.affiliation: Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab 160 062, India.
authors.forename: Amit
authors.initials: A
authors.lastname: Nayyar
authors.forename: Alpeshkumar
authors.initials: A
authors.lastname: Malde
authors.forename: Rahul
authors.initials: R
authors.lastname: Jain
authors.forename: Evans
authors.initials: E
authors.lastname: Coutinho
mesh_terms: D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology*; D016208:Databases, Factual; D016018:Least-Squares Analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D009169:Mycobacterium tuberculosis / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry / Q000494:pharmacology; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000995:Antitubercular Agents; D011804:Quinolines