References
- World Health Organization. 2008 Tuberculosis Facts. Available at http://www.who.int/tb.
- Oishi H, Noto T, Sasaki H, Suzuki K, Hayashi T, Okazaki H, et al. Thiolactomycin, a new antibiotic. I. Taxonomy of the producing organism, fermentation and biological properties. J Antibiot (Tokyo) 1982;35:391–5.
- Schaeffer ML, Agnihotri G, Volker C, Kallender H, Brennan PJ, Lonsdale JT. Purification and biochemical characterization of the Mycobacterium tuberculosis beta-ketoacyl-acyl carrier protein synthases KasA and KasB. J Biol Chem 2001;276:47029–37.
- Kremer L, Dover LG, Carrere S, Nampoothiri KM, Lesjean S, Brown AK, et al. Mycolic acid biosynthesis and enzymic characterization of the beta-ketoacyl-ACP synthase A-condensing enzyme from Mycobacterium tuberculosis. Biochem J 2002;364:423–30.
- Senior SJ, Illarionov PA, Gurcha SS, Campbell IB, Schaeffer ML, Minnikin DE, et al. Biphenyl-based analogues of thiolactomycin, active against Mycobacterium tuberculosis mtFabH fatty acid condensing enzyme. Bioorg Med Chem Lett 2003;13:3685–8.
- Senior SJ, Illarionov PA, Gurcha SS, Campbell IB, Schaeffer ML, Minnikin DE, et al. Acetylene-based analogues of thiolactomycin, active against Mycobacterium tuberculosis mtFabH fatty acid condensing enzyme. Bioorg Med Chem Lett 2004;14:373–6.
- Kamal A, Shaik AA, Sinha R, Yadava JS, Arora SK. Antitubercular agents. Part 2: new thiolactomycin analogues active against Mycobacterium tuberculosis. Bioorg Med Chem Lett 2005;15:1927–9.
- Kim P, Zhang YM, Shenoy G, Nguyen QA, Boshoff HI, Manjunatha UH, et al. Structure-activity relationships at the 5-position of thiolactomycin: an intact (5R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli. J Med Chem 2006;49:159–71.
- Bhowruth V, Brown AK, Senior SJ, Snaith JS, Besra GS. Synthesis and biological evaluation of a C5-biphenyl thiolactomycin library. Bioorg Med Chem Lett 2007;17:5643–6.
- Cramer RD, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988;110:5959–67.
- Klebe G, Abraham U, Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem 1994;37:4130–46.
- Leach AR, Shoichet BK, Peishoff CE. Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. J Med Chem 2006;49:5851–5.
- Tripos. Sybyl molecular modeling software package; ver. 6.9. St. Louis, MO: Tripos Associates, Inc., 2003.
- Scarsdale JN, Kazanina G, He X, Reynolds KA, Wright HT. Crystal structure of the Mycobacterium tuberculosis beta-ketoacyl-acyl carrier protein synthase III. J Biol Chem 2001;276:20516–22.
- Wold S, Albano C, Dunn WJ III, Edlund U, Esbensen P, Geladi P, et al. In: Kowalski BR, ed. Chemometrics—Mathematics and Statistics in Chemistry. Dordrecht: Riedel Publishing Co., 1984: 17–95.
- Stahle L, Wold S. Partial least squares analysis with cross-validation for the two-class problem: a Monte Carlo study. J Chemom 1987;1:185–96.
- Cramer RD, Bunce JD, Patterson DE. Crossvalidation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies. Quant Struct Act Relat 1988;7:18–25.
- Podlogar BL, Ferguson DM. QSAR and CoMFA: a perspective on the practical application to drug discovery. Drug Des Discov 2000;17:4–12.
- Jones G, Willett P, Glen RC, Leach AR, Taylor R. Development and validation of a genetic algorithm for flexible docking. J Mol Biol 1997;267:727–48.
- Kontoyianni M, McClellan LM, Sokol GS. Evaluation of docking performance: comparative data on docking algorithms. J Med Chem 2004;47:558–65.
- Eldridge MD, Murray CW, Auton TR, Paolini GV, Mee RP. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J Comput Aided Mol Des 1997;11:425–45.
- Price AC, Choi KH, Heath RJ, Li Z, White SW, Rock CO. Inhibition of beta-ketoacyl-acyl carrier protein synthases by thiolactomycin and cerulenin. Structure and mechanism. J Biol Chem 2001;276:6551–9.
- Sridharan S, Wang L, Brown AK, Dover LG, Kremer L, Besra GS, et al. X-ray crystal structure of Mycobacterium tuberculosis beta-ketoacyl acyl carrier protein synthase II (mtKasB). J Mol Biol 2007;366:469–80.
- Heath RJ, White SW, Rock CO. Lipid biosynthesis as a target for antibacterial agents. Prog Lipid Res 2001;40:467–97.
- Alhamadsheh MM, Waters NC, Huddler DP, Kreishman-Deitrick M, Florova G, Reynolds KA. Synthesis and biological evaluation of thiazolidine-2-one 1,1-dioxide as inhibitors of Escherichia coli beta-ketoacyl-ACP-synthase III (FabH). Bioorg Med Chem Lett 2007;17:879–83.
- Inte:Ligand. LigandScout ver. 2.0. Available at www.inteligand.com.
- Castillo YP, Perez MA. Bacterial beta-ketoacyl-acyl carrier protein synthase III (FabH): an attractive target for the design of new broad-spectrum antimicrobial agents. Mini Rev Med Chem 2008;8:36–45.
- Jayasuriya H, Herath KB, Zhang C, Zink DL, Basilio A, Genilloud O, et al. Isolation and structure of platencin: a FabH and FabF dual inhibitor with potent broad-spectrum antibiotic activity. Angew Chem Int Ed Engl 2007;46:4684–8.