3-D-QSAR analysis of 2-(oxalylamino) benzoic acid class of protein tyrosine phosphatase 1B inhibitors by CoMFA and Cerius2.GA

QSAR and Combinatorial Science

Volumn 26, Issue 5, 2007, Pages 608-617

  Ramar, Subbiah ^a   Bag, Seema ^a   Tawari, Nilesh R ^a   Degani, Mariam S ^a  

^a UNIVERSITY OF MUMBAI   (India)

Author keywords

Antidiabetic activity; Cerius2.GA; Comparative molecular field analysis; PTP1B inhibitors; QSAR

Indexed keywords

AMINO ACIDS; APPROXIMATION ALGORITHMS; COMPUTATIONAL CHEMISTRY; GENETIC ALGORITHMS; PHOSPHATASES;

ANTIDIABETIC ACTIVITY; CERIUS2.; COMPARATIVE MOLECULAR FIELD ANALYSIS; CORRELATION COEFFICIENT; GA; PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR; PROTEIN-TYROSINE PHOSPHATASE 1B; QSAR; QSAR ANALYSIS; THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

BENZOIC ACID;

2 (OXALYLAMINO) BENZOIC ACID; BENZOIC ACID DERIVATIVE; PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; CORRELATION COEFFICIENT; MATHEMATICAL PARAMETERS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL SIGNIFICANCE; SYNTHESIS;

EID: 34250678179     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200630090     Document Type: Article

References (19)

1. R. A. DeFronzo, R. C. Bonaddonna, E. Ferrannini, Diabetes Care 1992, 15, 318-368.
2. P. G. Drake, B. I. Posner, Mol. Cell. Biochem. 1998, 182, 79-89.
3. J. L. Evans, B. Jallal, Exp. Opin. Invest. Drugs. 1999, 8, 139-160.
4. B. G. Szczepankiewicz, G. Liu, P. J. Hajduk, C. Abad-Zapatero, Z. Pei, Z. Xin, T. H. Lubben, J. M. Trevillyan, M. A. Stashko, S. J. Ballaron, H. Liang, F. Huang, C. W. Hutchins, S. W. Fesik, M. R. Jirousek, J. Am. Chem. Soc. 2003, 125, 4087-4096.
5. M. Zhou, M. Ji, Bio. Med. Chem. Lett. 2005, 15(24), 5521-5525.
6. M. Whitlow, A. J. Howard, D. Stewart, K. D. Hardman, J. H. Chan, D. P. Baccanari, R. L. Tansik, J. S. Hong, L. F. Kuyper, J. Med. Chem. 2001, 44, 2928-2932.
7. A. A. Soderholm, P. T. Lehtovuori, T. H. Nyronen, J. Med. Chem. 2006, 49, 4261-4268.
8. C. Sheng, W. Zhang, H. Ji, M. Zhang, Y. Song, H. Xu, J. Zhu, Z. Miao, Q. Jiang, J. Yao, Y. Zhou, J. Zhu, J. Lu, J. Med. Chem. 2006, 49, 2512-2525.
9. B. A. Bhongade, V. V. Gouripur, A. K. Gadad, Bio. Med. Chem. 2005, 13, 2773-2782.
10. A. Ganjee, X. Lin, J. Med. Chem. 2005, 48, 1448-1469.
11. R. D. Cramer III, D. E. Patterson, J. D. Bunce, J. Am. Chem. Soc. 1998, 110, 5959-5967.
12. H. S. Andersen, O. H. Olsen, L. F. Iversen, A. L. Sorensen, S. B. Mortensen, M. S. Christensen, S. Branner, T. K. Hansen, J. F. Lau, L. Jeppesen, E. J. Moran, J. Su, F. Bakir, L. Judge, M. Shahbaz, T. Collins, T. Vo, M. J. Newman, W. C. Ripka, N. P. Moller, J. Med. Chem. 2002, 45, 4443-4459.
13. A. Tropsha, P. Gramatica, V. K. Gombar, QSAR Comb. Sci. 2003, 2(1), 69-77.
14. Cerius2 version 3.5 is available from Molecular Simulations Inc., 9685, Scranton Road, San Diego, CA, USA 92121.
15. J. Hopfinger, J. Am. Chem. Soc. 1980, 102, 7196-7206.
16. SYBYL Molecular Modeling System, Version 6.6; Tripos, Inc., St. Louis, MO, USA 63144-2913.
17. M. Clark, R. D. Cramer III, N. Van Opdenbosh, J. Comput. Chem. 1989, 10, 982-1012.
18. MOPAC 6.0; Quantum Chemistry Program Exchange; Indiana University.
19. L. F. Iversen, H. S. Andersen, S. Branner, S. B. Mortensen, G. H. Peters, K. Norris, O. H. Olsen, C. B. Jeppesen, B. F. Lundt, W. Ripka, K. B. Moller, N. P. Moller, J. Biol. Chem. 2000, 275, 10300-10307.