共查询到20条相似文献,搜索用时 31 毫秒
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Blanca G Baldanti F Paolucci S Skoblov AY Victorova L Hübscher U Gerna G Spadari S Maga G 《The Journal of biological chemistry》2003,278(18):15469-15472
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Indolopyridones inhibit human immunodeficiency virus reverse transcriptase with a novel mechanism of action
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Jochmans D Deval J Kesteleyn B Van Marck H Bettens E De Baere I Dehertogh P Ivens T Van Ginderen M Van Schoubroeck B Ehteshami M Wigerinck P Götte M Hertogs K 《Journal of virology》2006,80(24):12283-12292
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New developments in anti-HIV chemotherapy 总被引:17,自引:0,他引:17
De Clercq E 《Biochimica et biophysica acta》2002,1587(2-3):258-275
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Ren J Nichols C Bird L Chamberlain P Weaver K Short S Stuart DI Stammers DK 《Journal of molecular biology》2001,312(4):795-805
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HIV-1 (Human Immunodeficiency Virus Type-1) is the pathogenic retrovirus and causative agent of AIDS. HIV-1 RT is one of the key enzymes in the duplication of HIV-1. Inhibitors of HIV-1 RT are classified as NNRTIs and NRTIs. NNRTIs bind in a region not associated with the active site of the enzyme. Within the NNRTIs category, there is a set of inhibitors commonly referred to as phenyl ethyl thiazolyl thiourea (PETT) derivatives. The present 3D QSAR study attempts to explore the structural requirements of phenyl ethyl thiazolyl thiourea (PETT) derivatives for anti-HIV activity. Based on the structures and biodata of previous PETT analogs, 3D-QSAR (CoMFA) study has been performed with a training set consisting of 60 molecules, which resulted in a reliable computational model with q(2)=0.657, S(PRESS)=0.957, r(2)=0.938, and standard error of estimation (SEE)=0.270 with the number of partial least square (PLS) components being 5. It is shown that the steric and electrostatic properties predicted by CoMFA contours can be related to the anti-HIV activity. The predictive ability of the resultant model was evaluated using a test set comprised of 11 molecules and the predicted r(2)=0.893. This model is a more significant guide to trace the features that really matter especially with respect to the design of novel compounds. 相似文献
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Y Dupont R Pougeois M Ronjat S Verjovsky-Almeida 《The Journal of biological chemistry》1985,260(12):7241-7249
It was previously reported that 2',3'-O-(2,4,6-trinitrocyclohexadienylidene) (TNP)-nucleotides bind with high affinity to the sarcoplasmic reticulum Ca-ATPase (Dupont, Y., Chapron, Y., and Pougeois, R. (1982) Biochem. Biophys. Res. Commun. 106, 1272-1279 and Watanabe, T., and Inesi, G. (1982) J. Biol. Chem. 257, 11510-11516). Here we report a study of the Ca-ATPase nucleotide binding sites using TNP-nucleotides. Competition at equilibrium between TNP-nucleotides and ATP was measured in the absence of calcium; it was found that TNP-nucleotides and ATP competitively bind to two classes of sites of equal concentration (3.5 nmol/mg). The ATP dissociation constants for the two classes of sites were found to be sensitive to H+ and Mg2+ concentrations. In the absence of Mg2+ (independently of pH) or at acid pH (independently of Mg2+ concentration), the nucleotide sites behave like one single family of sites of intermediate affinity (Kd = 20 microM). They split into two classes of sites of high (Kd = 2-4 microM) and low (Kd greater than 1 mM) affinity at pH values higher than neutral and in the presence of Mg2+. The calcium-activated ATP hydrolysis is accelerated by TNP-ATP (or TNP-AMP-PNP) binding on the phosphorylated enzyme. It is concluded 1) that the Ca-ATPase enzyme possesses two classes of ATP binding sites, 2) that the affinity of these two sites and the nature of their interaction is modulated by the H+ and Mg2+ concentrations, and 3) that the hydrolytic activity of the high affinity ATP binding site is activated by ATP or TNP-AMP-PNP (or TNP-ATP) binding in a low affinity ATP binding site. 相似文献
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Reduced susceptibility of human immunodeficiency virus type 1 (HIV-1) from patients with primary HIV infection to nonnucleoside reverse transcriptase inhibitors is associated with variation at novel amino acid sites
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Brown AJ Precious HM Whitcomb JM Wong JK Quigg M Huang W Daar ES D'Aquila RT Keiser PH Connick E Hellmann NS Petropoulos CJ Richman DD Little SJ 《Journal of virology》2000,74(22):10269-10273