Comparative molecular field analysis of quinoline derivatives as selective and noncompetitive mGluR1 antagonists.
A 3D- QSAR model os Comparative Molecular Field Analysib (CoMFA) of 45 quinoline derivatives as metaborropic glutamate receptor subtype 1 (mGluR1) inhibitors wew investigated. The CoMFA analysis provided a model with q(2) value of 0.827 and r(2) value of 0.990, in which q(2) value of 0.827 and an r(2) value of 0.990, in which the good correlation between the inhibitory activities and the steric and electrostatic molecular field around the analoques was observed. The predictive ability of the models was validated using the set of 12 compounds that were not included in the training set of 33 compounds. These results provided further understanding of the relationship between the structural features of quinolone derivatives and its activities, which should be applicable to design and find new potential mGluR1 inhibitors.
Sekhar
Y Nataraja
YN
Bioinformatics Division, Department of Environmental Microbiology, Osmania University, Hyderabad, India.
Nayana
M Ravi Shashi
MR
Ravikumar
Muttineni
M
Mahmood
S K
SK
D000818:Animals; D015195:Drug Design; D051379:Mice; D008958:Models, Molecular; D011804:Quinolines / Q000737:chemistry*; D018091:Receptors, AMPA / Q000037:antagonists & inhibitors* / Q000737:chemistry; D012984:Software; D013329:Structure-Activity Relationship
D011804:Quinolines; D018091:Receptors, AMPA; C037219:quinoline