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In search of a novel anti-HIV drug: multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2- pyrimidinyl]amino]benzonitrile (R278474, rilpivirine).
Janssen PA, Lewi PJ, Arnold E, Daeyaert F, de Jonge M, Heeres J, Koymans L, Vinkers M, Guillemont J, Pasquier E, Kukla M, Ludovici D, Andries K, de Béthune MP, Pauwels R, Das K, Clark AD Jr, Frenkel YV, Hughes SH, Medaer B, De Knaep F, Bohets H, De Clerck F, Lampo A, Williams P, Stoffels P. Janssen PA, et al. Among authors: hughes sh. J Med Chem. 2005 Mar 24;48(6):1901-9. doi: 10.1021/jm040840e. J Med Chem. 2005. PMID: 15771434 Review.
On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data.
Lewi PJ, de Jonge M, Daeyaert F, Koymans L, Vinkers M, Heeres J, Janssen PA, Arnold E, Das K, Clark AD Jr, Hughes SH, Boyer PL, de Béthune MP, Pauwels R, Andries K, Kukla M, Ludovici D, De Corte B, Kavash R, Ho C. Lewi PJ, et al. Among authors: hughes sh. J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):129-34. doi: 10.1023/a:1025313705564. J Comput Aided Mol Des. 2003. PMID: 13677481
Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants.
Das K, Clark AD Jr, Lewi PJ, Heeres J, De Jonge MR, Koymans LM, Vinkers HM, Daeyaert F, Ludovici DW, Kukla MJ, De Corte B, Kavash RW, Ho CY, Ye H, Lichtenstein MA, Andries K, Pauwels R, De Béthune MP, Boyer PL, Clark P, Hughes SH, Janssen PA, Arnold E. Das K, et al. Among authors: hughes sh. J Med Chem. 2004 May 6;47(10):2550-60. doi: 10.1021/jm030558s. J Med Chem. 2004. PMID: 15115397
Crystal structures for HIV-1 reverse transcriptase in complexes with three pyridinone derivatives: a new class of non-nucleoside inhibitors effective against a broad range of drug-resistant strains.
Himmel DM, Das K, Clark AD Jr, Hughes SH, Benjahad A, Oumouch S, Guillemont J, Coupa S, Poncelet A, Csoka I, Meyer C, Andries K, Nguyen CH, Grierson DS, Arnold E. Himmel DM, et al. Among authors: hughes sh. J Med Chem. 2005 Dec 1;48(24):7582-91. doi: 10.1021/jm0500323. J Med Chem. 2005. PMID: 16302798
Synthesis, biological activity, and crystal structure of potent nonnucleoside inhibitors of HIV-1 reverse transcriptase that retain activity against mutant forms of the enzyme.
Morningstar ML, Roth T, Farnsworth DW, Smith MK, Watson K, Buckheit RW Jr, Das K, Zhang W, Arnold E, Julias JG, Hughes SH, Michejda CJ. Morningstar ML, et al. Among authors: hughes sh. J Med Chem. 2007 Aug 23;50(17):4003-15. doi: 10.1021/jm060103d. Epub 2007 Jul 31. J Med Chem. 2007. PMID: 17663538 Free PMC article.
385 results