Modeling the inhibition of quadruple mutant Plasmodium falciparum dihydrofolate reductase by pyrimethamine derivatives

Journal of Computer-Aided Molecular Design

Volumn 22, Issue 1, 2008, Pages 29-38

  Fogel, Gary B ^a   Cheung, Mars ^a   Pittman, Eric ^b   Hecht, David ^b  

^a NATURAL SELECTION INC   (United States)

^b Southwestern College   (United States)

Author keywords

Dihydrofolate reductase; Evolutionary computation; Malaria; Molecular docking

Indexed keywords

CRYSTAL STRUCTURE; LIGANDS; PROTEINS;

ACTIVE SITE; DIHYDROFOLATE REDUCTASE; MALARIA; MODELLING STUDIES; MOLECULAR DOCKING; PLASMODIUM FALCIPARUM; PROTEIN-LIGAND INTERACTIONS; PYRIMETHAMINE; SCORING FUNCTIONS; X RAY CRYSTAL STRUCTURES;

BINDING ENERGY;

4,6 DIAMINO 1,2 DIHYDRO 2,2 DIMETHYL 1 [3 (2,4,5 TRICHLOROPHENOXY)PROPOXY] 1,3,5 TRIAZINE; CHLOROQUINE; CYCLOGUANIL; DIHYDROFOLATE REDUCTASE; FANSIDAR; PYRIMETHAMINE; QUININE;

ANTIBIOTIC RESISTANCE; ANTIPROTOZOAL ACTIVITY; ARTICLE; BACTERIAL STRAIN; BINDING AFFINITY; COMPUTER PREDICTION; DRUG PROTEIN BINDING; ENZYME ACTIVE SITE; ENZYME ANALYSIS; ENZYME INHIBITION; ENZYME STRUCTURE; MOLECULAR DOCKING; NONHUMAN; PLASMODIUM FALCIPARUM; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

EID: 38649091945     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9152-9     Document Type: Article

References (44)

1. National Center for Infectious Diseases, Division of Parasitic Diseases (2007) Internet references. Retrieved from http://www.cdc.gov/malaria/ facts.htm 11/4/2006
2. Wells J (2005) Retrieved from http://www.sfgate.com/cgi-bin/ article.cgi?file=/c/a/2005/06/05/CMG3NCLBKA1.DTL 4/1/2007
3. WHO Publication (2003) Retrieved from http://www.rbm.who.int/amd2003/ amr2003/pdf/ch2.pdf 4/1/2007
4. Hyde JE (2002) Microbes Infect 4:165
5. Yuthavong Y (2002) Microbes Infect 4:175
6. Sibley CH, Ringwald P (2006) Malar J 5:48
7. Ferone R (1977) Bull World Health Organ 55:291
8. Huennekens FM (1994) Adv Enzyme Regul 34:397
9. Rollo IM (1970) CRC Crit Rev Clin Lab Sci 1:565
10. Yuvaniyama J, Chitnumsub P, Kamchonwongpaison S, Vanichtanankul J, Sirawaraporn W, Taylor P, Walkinshaw M, Yuthavong Y (2003) Nat Struct Biol 10:357
11. Sirawaraporn W, Sathikul T, Sirawaraporn R, Yuthavong Y, Santi DV (1997) Proc Natl Acad Sci USA 94:1124
12. Kongsaeree P, Khongsuk P, Leartsakulpanich U, Chitnumsub P, Tarnchombpoo B, Walkinshaw MD, Yuthavong Y (2005) Proc Natl Acad Sci USA 102:13046
13. Mehlin C (2005) Comb Chem High Throughput Screen 8:5
14. Brady RL, Cameron A (2004) Curr Drug Targets 5:137
15. Delfino RT, Santos-Filho OA, Figueroa-Villar JD (2002) Biophys Chem 98:287
16. Kamchonwongpaison S, Quarrell R, Charoensetakul N, Ponsinet R, Vilaivan T, Vanichtanankul J, Tarnchampoo W, Sirawaraporn W, Lowe G, Yuthavong Y (2004) J Med Chem, 47:673
17. Parenti MD, Pacchioni S, Ferrari AM, Rastelli G (2004) J Med Chem 47:4258
18. Agrawal VK, Sohgaura R, Khadikar PV (2002) Bioorg Med Chem 10:2919
19. Mattioni BE, Jurs PC (2003) J Mol Graph Model 21:391
20. Gangjee A, Lee X (2005) J Med Chem 48:1448
21. Sutherland JJ, Weaver DF (2004) J Comput Aided Drug Des 18:309
22. Ganjee A, Lin X (2005) J Med Chem 48:1448
23. Santos-Filho OA, Hopfinger AJ (2001) J Comput Aided Mol Des 15:1
24. Chiu T-L, So S-S (2004) J Chem Inf Comput Sci 44:154
25. Hunt SY, Detering C, Varani G, Jacobus DP, Schiehser GA, Shieh H-M, Nevchas I, Terpinski J, Sibley CH (2005) Mol Biochem Parasitol 144:198
26. Bissantz C, Folkers G, Rognan D (2000) J Med Chem 43:4759
27. Wang R, Lai L, Wang S (2002) J Comput-Aided Mol Des 16:11
28. Wang R, Liu L, Lai L, Tang Y (1998) J Mol Model 4:379
29. Warren GL et al (2006) J Med Chem 49:5912
30. Kitchen DB et al (2004) Nat Rev Drug Discov 3:935
31. Teodoro ML, Kavraki LE (2003) Curr Pharm Des 9:1635
32. Cavasotto CN, Abagyan RA (2004) J Mol Biol 337:209
33. Guex N, Peitsch MC (1997) Electrophoresis 18:2714
34. Molecular Operation Environment. MOE Molecular Operating Environment, Chemical Computing Group, Montreal, Quebec, Canada (2005) Retrieved from http://www.chemcomp.com 4/1/2007
35. Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol, 267:727
36. Chemdraw, Cambridgesoft, Inc., Cambridge, MA (2007) Retrieved from http://www.camsoft.com 4/1/2007
37. Halgren TA (1996) J Comp Chem 17:490
38. Thomsen R, Christensen MH (2006) J Med Chem 49:3315
39. Krammer A, Kirchhoff PD, Jiang X, Venkatachalam CM, Waldman M (2005) J Mol Graph Model 23:395
40. Gehlhaar DK, Verkhivker GM, Rejto PA, Sherman CJ, Fogel DB, Fogel LJ, Freer ST (1995) Chem Biol 2:317
41. Gehlhaar DK, Bouzida D, Rejto PA, In: Parrill L, Rami Reddy M (eds), Rational drug design: Novel methodology and practical applications, American Chemical Society, Washington, DC (1999), 292
42. Jain AN (1996) J Comput Aided Mol Des 10:427
43. Muegge I, Martin YCA (1999) J Med Chem 42:791
44. Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983) J Comp Chem 4:187