Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase

Bioorganic and Medicinal Chemistry Letters

Volumn 16, Issue 3, 2006, Pages 663-667

  Jorgensen, William L ^a   Ruiz Caro, Juliana ^a   Tirado Rives, Julian ^a   Basavapathruni, Aravind ^b   Anderson, Karen S ^b   Hamilton, Andrew D ^a  

^a YALE UNIVERSITY   (United States)

^b YALE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

Anti HIV drugs; Computer aided drug design; NNRTI; Structure based drug design

Indexed keywords

6 CHLORO 4 (2 CYCLOPROPYLVINYL) 3,4 DIHYDRO 4 TRIFLUOROMETHYL 2(1H) QUINAZOLINONE; 6 CHLORO 4 CYCLOPROPYLETHYNYL 3,4 DIHYDRO 4 TRIFLUOROMETHYL 2(1H) QUINAZOLINONE; CALANOLIDE A; CAPRAVIRINE; DAPIVIRINE; DELAVIRDINE; EFAVIRENZ; EMIVIRINE; ETRAVIRINE; LEAD; N [4 CHLORO 3 (3 METHYL 2 BUTENYLOXY)PHENYL] 2 METHYL 3 FURANCARBOTHIOAMIDE; NEVIRAPINE; PNU14272; RILPIVIRINE; RNA DIRECTED DNA POLYMERASE; RNA DIRECTED DNA POLYMERASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; AUTOMATION; BINDING AFFINITY; COMPUTER AIDED DESIGN; DRUG BINDING; DRUG DESIGN; ENERGY; MONTE CARLO METHOD; PHYSICAL CHEMISTRY; THEORY; VIRUS MUTATION;

COMPUTER-AIDED DESIGN; DRUG RESISTANCE, MULTIPLE, VIRAL; HIV INFECTIONS; HIV-1 REVERSE TRANSCRIPTASE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; MONTE CARLO METHOD; MUTATION; REVERSE TRANSCRIPTASE INHIBITORS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 29544447433     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2005.10.038     Document Type: Article

References (15)

1. AIDS Epidemic Update: December 2004: UNAIDS: Geneva, 2005.
2. C. Hoffmann B.S. Kamps HIV Medicine 2005 2005 Flying Publisher Paris
3. R. Pauwels Curr. Opin. Pharmacol. 4 2004 437
4. R.A. Spence, W.M. Kati, K.S. Anderson, and K.A. Johnson Science 267 1995 988
5. B.G. Turner, and M.F. Summers J. Mol. Biol. 285 1999 1
6. A.L. Hopkins, J. Ren, R.M. Esnouf, B.E. Wilcox, E.Y. Jones, C. Ross, T. Miyasaka, R.T. Walker, H. Tanaka, D.K. Stammers, and D.I. Stuart J. Med. Chem. 39 1996 1589
7. D.-P. Wang, R.C. Rizzo, J. Tirado-Rives, and W.L. Jorgensen Bioorg. Med. Chem. Lett. 11 2001 2799
8. K. Das, A.D. Clark Jr., P.J. Lewi, J. Heeres, M.R. de Jonge, L.M.H. Koymans, H.M. Vinkers, F. Daeyaert, D.W. Ludovici, M.J. Kukla, B. De Corte, R.W. Kavash, C.Y. Ho, H. Ye, M.A. Lichtenstein, K. Andries, R. Pauwels, M.-P. de Béthune, P.L. Boyer, P. Clark, S.H. Hughes, P.A.J. Janssen, and E. Arnold J. Med. Chem. 47 2004 2550
9. R.C. Rizzo, D.-P. Wang, J. Tirado-Rives, and W.L. Jorgensen J. Am. Chem. Soc. 122 2000 12898
10. R.M. Esnouf, D.I. Stuart, E. De Clerq, E. Schwartz, and J. Balzarini Biochem. Biophys. Res. Commun. 234 1997 458
11. P.A.J. Janssen, P.J. Lewi, E. Arnold, F. Daeyaert, M. de Jonge, J. Heeres, L. Koymans, M. Vinkers, J. Guillemont, E. Pasquier, M. Kukla, D. Ludovici, K. Andries, M.-P. de Béthune, R. Pauwels, K. Das, A.D. Clark Jr., Y.V. Frenkel, S.H. Hughes, B. Medaer, F. de Knaep, H. Bohets, F. De Clerck, A. Lampo, P. Williams, and P. Stoffels J. Med. Chem. 48 2005 1901
12. W.L. Jorgensen, and E.M. Duffy Adv. Drug Deliv. Rev. 54 2002 355
13. W.L. Jorgensen BOMB, v 2.5 2004 Yale University New Haven, CT
14. W.L. Jorgensen QikProp, v 2.3 2005 Schrödinger LLC New York
15. J. Ruiz-Caro, A. Basavapathruni, J.T. Kim, L. Wang, C.M. Bailey, K.S. Anderson, A.D. Hamilton, and W.L. Jorgensen Bioorg. Med. Chem. Lett. 15 2005 10.1016/j.bmcl.2005.10.037