title: Synthesis, anti-tuberculosis activity and 3D-QSAR study of amino acid conjugates of 4-(adamantan-1-yl) group containing quinolines.
abstract: The synthesis, antimycobacterial activity and 3D-QSAR study of two series of 4-(adamantan-1-yl) group containing quinolines conjugated to amino acids are described. The most potent analogs displayed in vitro antimycobacterial activity ranging between 1.00 and 3.125 microg/mL. To understand the relationship between structure and activity, a 3D-QSAR analysis has been carried out by Comparative Molecular Field Analysis (CoMFA). The activities of molecules in the test sets were nicely predicted by the CoMFA model generated with field alignment. The best model was obtained using atom-fit alignment. Based on the molecular fields the relationships between structure and activity were easily rationalized.
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: Sanjay R
authors.initials: SR
authors.lastname: Patel
authors.forename: Mushtaque
authors.initials: M
authors.lastname: Shaikh
authors.forename: Evans
authors.initials: E
authors.lastname: Coutinho
authors.forename: Rahul
authors.initials: R
authors.lastname: Jain
mesh_terms: D000596:Amino Acids; D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D000596:Amino Acids; D000995:Antitubercular Agents; D011804:Quinolines