title: QSAR study of some 5-methyl/trifluoromethoxy- 1H-indole-2,3-dione-3-thiosemicarbazone derivatives as anti-tubercular agents.
abstract: In the present study, quantitative relationships between molecular structure and anti-tubercular activity of some 5-methyl/trifluoromethoxy-1H-indole-2,3-dione-3-thiosemicarbazone derivatives were discovered. The detailed application of an efficient linear method and principal component regression (PCR) for the evaluation of quantitative structure activity relationships of the studied compounds is demonstrated. Components produced by principal component analysis were used as the input for a linear model development. Results indicate a linear relationship between the principal components obtained from molecular descriptors and the inhibitory activity of this set of molecules. The maximum variance in the activity of the molecules in PCR method was 73%. The performance of the developed model was tested by several validation methods.
authors: Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, I.R.Iran.
authors: M
authors: M
authors: Shahlaei
authors: A
authors: A
authors: Fassihi
authors: A
authors: A
authors: Nezami
references: Curr Opin Microbiol. 2004 Oct;7(5):460-5
references: 15451500
references: Bioorg Med Chem Lett. 2005 Oct 15;15(20):4502-5
references: 16115763
references: J Infect Dis. 1994 Jun;169(6):1189-96
references: 7910834
references: Eur J Med Chem. 2010 Aug;45(8):3394-406
references: 20493592
references: Lancet. 2003 Sep 13;362(9387):887-99
references: 13678977
references: Bioorg Med Chem. 2008 Oct 1;16(19):8976-87
references: 18804379
references: Eur J Med Chem. 2010 Apr;45(4):1572-82
references: 20170987
references: Drug Discov Today. 2006 Jan;11(1-2):21-7
references: 16478687