CoMFA based de novo design of Pyrrolidine Carboxamides as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis

Journal of Molecular Modeling

Volumn 14, Issue 10, 2008, Pages 923-935

  Kumar, Ashutosh ^a   Siddiqi, Mohammad Imran ^a  

^a CENTRAL DRUG RESEARCH INSTITUTE   (India)

Author keywords

3D QSAR; Antitubercular agents; Co MFA; Pyrrolidine Carboxamides

Indexed keywords

ENOYL ACYL CARRIER PROTEIN REDUCTASE (NADH); PYRROLIDINE CARBOXAMIDE; PYRROLIDINE DERIVATIVE;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPUTER PREDICTION; COMPUTER PROGRAM; CONTROLLED STUDY; CORRELATION COEFFICIENT; DRUG DESIGN; DRUG MECHANISM; DRUG POTENCY; ENZYME INHIBITION; MOLECULAR MODEL; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PREDICTIVE VALIDITY; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

AMIDES; ANTITUBERCULAR AGENTS; BACTERIAL PROTEINS; COMPUTER-AIDED DESIGN; DRUG DESIGN; ENZYME INHIBITORS; MODELS, MOLECULAR; MYCOBACTERIUM TUBERCULOSIS; OXIDOREDUCTASES; PYRROLIDINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

MYCOBACTERIUM TUBERCULOSIS;

EID: 50349087804     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0326-8     Document Type: Article

References (19)

1. World Health Organization (2005) Fact sheet on tuberculosis http://www.who.int/mediacentre/factsheets/fs104/en/print.html
2. Bloom BR, Murray CJ (1992) Science 257:1055-1064
3. Heym B, Honore N, Truffot-Pernot C, Banerjee A, Schurra C, Jacobs Jr WR, van Embden JD, Grosset JH, Cole ST (1994) Lancet 344:293-298
4. Perlman DC, ElSadr WM, Heifets LB, Nelson ET, Matts JP, Chirgwin K, Salomon N, Telzak EE, Klein O, Kreiswirth BN, Musser JM, Hafner R (1997) AIDS 11:1473-1478
5. Rattan A, Kalia A, Ahmad N (1998) Emerging Infect Dis 4:195-209
6. Campbell JW, Cronan JE Jr (2001) Annu Rev Microbiol 55:305-332
7. Heath RJ, Rock CO (2004) Curr Opin Invest Drugs 5:46-153
8. White SW, Zheng J, Zhang YM, Rock CO (2005) Annu Rev Biochem 74:791-831
9. Zhang YM, Lu YJ, Rock CO (2004) Lipids 39:1055-1060
10. Takayama K, Wang C, Besra GS (2005) Clin Microbiol Rev 18:81-101
11. Banerjee A, Dubnau E, Quemard A, Balasubramanian V, Um KS, Wilson T, Collins D, de Lisle G, Jacobs WR Jr (1994) Science 263:227-230
12. Wold S, Johansson A, Cochi M (1993) 3D QSAR in drug design: Theory, methods and applications. In: PLS-Partial Least Squares Projection to Latent Structures. ESCOM, Lieden, pp 523-550
13. Xin H, Alian A, Stroud R, de Montellano PRO (2006) J Med Chem 49:6308-6323
14. Cho SJ, Tropsha A (1995) J Med Chem 38:1060-1066
15. Clark MC, Cramer RD III, van Opden Bosch N (1989) J Comput Chem 10:982-1012
16. Cramer RD, Bunce JD, Patterson DE (1988) Quant Struct Act Relat 7:18-25
17. Clark M, Cramer RD III, Jones DM, Patterson DE, Simeroth PE (1990) Tetrahedron Comput Methodol 3:47-59
18. SYBYL Molecular Modeling System Version 7.1 (2005), Tripos Inc., St. Louis, MO
19. Insight II 2000.1 Program (2000) Accelrys, San Diego, CA