Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-Cl TIBO as Explained by Potential Energy Surface and 13C and 1H NMR Calculations, Based on ab initio and Density Functional Study
暂无分享,去创建一个
Supa Hannongbua | Peter Wolschann | Suwipa Saen-oon | P. Wolschann | S. Hannongbua | Suwipa Saen-oon
[1] P. Wolschann,et al. Molecular Calculations on the Conformation of the HIV-1 Reverse Transcriptase Inhibitor (+)-(S)-4,5,6,7-Tetrahydro-8-chloro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4] benzodiazepine-2(1H)-thione (8-Chloro-TIBO) , 2001 .
[2] Henri Moereels,et al. Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors , 1995, Nature Structural Biology.
[3] Jianping Ding,et al. Targeting HIV reverse transcriptase for anti-AIDS drug design: structural and biological considerations for chemotherapeutic strategies. , 1996, Drug design and discovery.
[4] S. Galembeck,et al. Conformational preferences of non-nucleoside HIV-1 reverse transcriptase inhibitors , 2001 .
[5] P. Janssen,et al. Differential antiviral activity of two TIBO derivatives against the human immunodeficiency and murine leukemia viruses alone and in combination with other anti-HIV agents. , 1993, AIDS research and human retroviruses.
[6] Supa Hannongbua,et al. Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations , 2001, J. Comput. Aided Mol. Des..
[7] Erik De Clercq,et al. Potent and selective inhibition of HIV-1 replication in vitro by a novel series of TIBO derivatives , 1990, Nature.
[8] A. D. Clark,et al. Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant. , 1996, Journal of molecular biology.
[9] G. Trainor,et al. Synthesis and evaluation of analogs of Efavirenz (SUSTIVATM) as HIV-1 reverse transcriptase inhibitors , 1999 .
[10] C. Alsenoy,et al. Ab initio study of tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and -thione (TIBO) derivatives R79882 and R82913 , 1995 .
[11] P. Wolschann,et al. Conformational Study of the HIV-1 Reverse Transcriptase Inhibitor 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) , 1999, Biological chemistry.
[12] J. Tomasi,et al. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level , 1999 .
[13] Yvonne Jones,et al. Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors , 1995, Nature Structural Biology.
[14] W. Schäfer,et al. Non-nucleoside inhibitors of HIV-1 reverse transcriptase: molecular modeling and X-ray structure investigations. , 1993, Journal of medicinal chemistry.
[15] Jianping Ding,et al. Locations of anti-AIDS drug binding sites and resistance mutations in the three-dimensional structure of HIV-1 reverse transcriptase. Implications for mechanisms of drug inhibition and resistance. , 1994, Journal of molecular biology.
[16] E. Clercq,et al. Antiviral therapy for human immunodeficiency virus infections. , 1995 .
[17] S. Sarafianos,et al. Nonnucleoside reverse transcriptase inhibitors are chemical enhancers of dimerization of the HIV type 1 reverse transcriptase , 2001, Proceedings of the National Academy of Sciences of the United States of America.
[18] D. Stuart,et al. The structure of HIV-1 reverse transcriptase complexed with 9-chloro-TIBO: lessons for inhibitor design. , 1995, Structure.
[19] Erik De Clercq,et al. The role of non-nucleoside reverse transcriptase inhibitors (NNRTIs) in the therapy of HIV-1 infection , 1998 .
[20] J. Adams,et al. Inhibition of HIV-1 replication by a nonnucleoside reverse transcriptase inhibitor. , 1990, Science.
[21] P. Mui,et al. Crystal structure of nevirapine, a non-nucleoside inhibitor of HIV-1 reverse transcriptase, and computational alignment with a structurally diverse inhibitor. , 1992, Journal of medicinal chemistry.
[22] G. Leo,et al. Conformational analysis of the reverse transcriptase inhibitor (+)-(S)-4,5,6,7-tetrahydroimidazo-9-chloro-5-methyl-6-(3-methyl-2-butenyl) imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-thione (TIBO; R82913) , 1993 .
[23] Trygve Helgaker,et al. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants , 1999 .
[24] E. De Clercq,et al. The HIV‐1 Reverse Transcription (RT) Process as Target for RT Inhibitors , 2000, Medicinal research reviews.
[25] E. De Clercq,et al. New tetrahydroimidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and -thione derivatives are potent inhibitors of human immunodeficiency virus type 1 replication and are synergistic with 2',3'-dideoxynucleoside analogs , 1994, Antimicrobial Agents and Chemotherapy.
[26] E. Arnold,et al. Major subdomain rearrangement in HIV‐1 reverse transcriptase simulated by molecular dynamics , 1999, Proteins.
[27] Peter Pulay,et al. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , 1990 .
[28] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..