Molecular calculations on the conformation of the HIV-1 reverse transcriptase inhibitor 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine (HEPT)

Monatshefte fur Chemie

Volumn 130, Issue 11, 1999, Pages 1347-1363

  Lawtrakul, Luckhana ^a   Hannongbua, Supa ^b   Beyer, Anton ^c   Wolschann, Peter ^a  

^a Inst Theor Chem Strahlenchemie   (Austria)

^b KASETSART UNIVERSITY   (Thailand)

^c RESEARCH INSTITUTE OF MOLECULAR PATHOLOGY   (Austria)

Author keywords

Ab initio Calculations; Density functional theory; Docking experiments; HEPT; Molecular calculations; Non nucleoside HIV 1 reverse transcriptase inhibitors

Indexed keywords

EID: 0033484657     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/PL00010195     Document Type: Article

References (21)

1. Tanaka H, Takashima H, Ubasawa M, Sekiyu K, Nitta I, Baba M, Shigeta S, Walker RT, De Clercq E, Miyasaka T (1992) J Med Chem 35: 337
2. Tanaka H, Takashima H, Ubasawa M, Sekiya K, Nitta I, Baba M, Shigeta S, Walker RT, De Clercq E, Miyasaka T (1992) J Med Chem 35: 4713
3. De Clercq E (1995) J Med Chem 38: 2491
4. Buckheit RW Jr, Fliakas-Boltz V, Yeagy-Bargo S, Weislow O, Mayers DL, Boyer PL, Hughes SH, Pan BC, Chu SH, Bader JP (1995) Virology 210: 186
5. Hopkins AL, Ren J, Esnouf RM, Willcox BE, Jones EY, Ross C, Miyasaka T, Walker RT, Tanaka H, Stammers DK, Smart DI (1996) J Med Chem 39: 1589
6. Rodgers DW, Gamblin SJ, Harris BA, Ray S, Culp JS, Hellmig B, Woolft DJ, Debouck C, Harrison SC (1995) Proc Natl Acad Sci USA 92: 1222
7. Ren J, Esnouf R, Garman E, Somers D, Kirby CRI, Keeling J, Darby G, Jones Y, Stuart DI, Stammers D (1995) Nat Struct Biol 2: 293
8. Hannongbua S, Lawtrakul L, Limtrakul J (1996) J Comp Aided Mol Des 10: 145
9. Hannongbua S, Lawtrakul L, Sotriffer CA, Rode BM (1996) Quant Struct Act Relat 15: 389
10. Kireev DB, Chretien JR, Grierson DS, Monneret C (1997) J Med Chem 40: 4257
11. Lawtrakul L, Hannongbua S, Beyer A, Wolschann P (1999) Biol Chem 380: 265
12. ALCHEMY III (1992) Tripos Associates Inc, St. Louis, MO
13. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzales C, Pople JA (1995) Gaussian 94 (Version B 3), Gaussian Inc, Pittsburgh, PA
14. Bernstein FC, Koetzle TF, William GJB, Meyer EF Jr, Brice MD, Rodgers JR, Kennard O, Shimanouchi T, Tasumi M (1977) J Mol Biol 112: 535
15. Goodsell DS, Morris GM, Olson AJ (1996) J Mol Recogn 9: 1
16. Maruenda H, Johnson F (1995) J Med Chem 38: 2145
17. Miyasaka T, Tanaka H, Baba M, Hayakawa H, Walker RT, Balzarini J, De Clercq E (1989) J Med Chem 32: 2507
18. Yadav PNS, Yadav JS, Modak MJ, Das K, Ding J, Arnold E (1998) J Mol Struct (Theochem) 423: 101
19. Esnouf R, Ren J, Ross C, Jones Y, Stammers D, Stuart D (1995) Nat Struct Biol 2: 303
20. Ding J, Das K, Zhang W, Clark AD, Jessen S Jr, Lu X, Hsiou Y, Jacobo-Molina A, Andries K, Pauwels R, Moereels H, Koymans L, Jansses PAJ, Smith RH, Kroeger Koepke M Jr, Michejda CJ, Hughes SH, Arnold E (1995) Structure 3: 365
21. Ren J, Esnouf R, Hopkins A, Ross C, Jones Y, Stammers D, Stuart D (1995) Structure 3: 915