Detail of "149950-60-7"

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HIV-Reverse Transcriptase Inhibition: Inclusion of Ligand-Induced Fit by Cross-Docking Studies

HIV-Reverse Transcriptase Inhibition: Inclusion of Ligand-Induced Fit by Cross-Docking Studies. Ragno, Rino; Frasca, Simona; Manetti, Fabrizio; Brizzi, Antonella; Massa, Silvio (Dipartimento di Studi di Chimica e Tecnologie delle Sostanze Biologicamente Attive, Universita di Roma La Sapienza, Rome I-00185, Italy). Journal of Medicinal Chemistry, 48(1), 200-212 (English) 2005 American Chemical Society. CODEN: JMCMAR. ISSN: 0022-2623. DOCUMENT TYPE: Journal CA Section: 1 (Pharmacology) Nonnucleoside reverse transcriptase inhibitors (NNRTIs) have, in addn. to the nucleoside reverse transcriptase inhibitors (NRTIs) and protease inhibitors (PIs), a definitive role in the treatment of HIV-1 infections. Since the appearance of HEPT and TIBO, more than 30 structurally different classes of compds. have been reported as NNRTIs, which are specific inhibitors of HIV-1 replication, targeting the HIV-1 reverse transcriptase (RT).In this article, certain chemicals are used. Some of their cas registry numbers are 126347-69-1 and 149950-60-7 Nevirapine and delavirdine are the first formally licensed for clin. use, and others have been licensed afterward, while several are in preclin. or clin. development. The NNRTIs interact with a specific site of HIV-1 RT (nonnucleoside binding site, NNBS) that is close to, but distinct from, the NRTI binding site. In this work the authors report the application of the Autodock program assessing its usability through reprodn. of 41 NNRTI exptl. bound conformations. Moreover, cross-docking expts. on the wild-type and mutated RT forms were conducted to take into account the enzyme flexibility as a valuable tool for structure-based drug design (SBDD) studies and to gain insight on the mode of action of new anti-HIV agents active against both wild-type and resistant strains. .

Synthesis of Novel N-1 (Allyloxymethyl) Analogues of 6-Benzyl-1-(ethoxymethyl)-5-isopropyluracil (MKC-442, Emivirine) with Improved Activity Against HIV-1 and Its Mutants

Synthesis of Novel N-1 (Allyloxymethyl) Analogues of 6-Benzyl-1-(ethoxymethyl)-5-isopropyluracil (MKC-442, Emivirine) with Improved Activity Against HIV-1 and Its Mutants. El-Brollosy, Nasser R.; Jorgensen, Per T.; Dahan, Berit; Boel, Anne Marie; Pedersen, Erik B.; Nielsen, Claus (Nucleic Acid Center, Department of Chemistry, University of Southern Denmark, Odense DK-5230, Den.).Several reagents with their cas registry numbers 176519-55-4 and 171048-65-0 are used here.Several substances are used for example 149950-60-7 which is its cas registry number. Journal of Medicinal Chemistry, 45(26), 5721-5726 (English) 2002 American Chemical Society. CODEN: JMCMAR. ISSN: 0022-2623. DOCUMENT TYPE: Journal CA Section: 1 (Pharmacology) This paper reports the synthesis and the antiviral activities of a series of 6-arylmethyl-1-(allyloxymethyl)-5-alkyluracil derivs., which can be viewed as analogs of the anti-HIV-1 drug emivirine (formerly MKC-442) from which they differ in the replacement of the ethoxymethyl group with variously allyloxymethyl moieties. The most active compds. N-1 allyloxymethyl- and N-1 3-methylbut-2-enyl substituted 5-ethyl-6-(3,5-dimethylbenzyl)uracils (12 and 13) showed activity against HIV-1 wild-type in the picomolar range with selective index of greater than 5 ′ 106 and activity in the submicromolar range against the clin. important Y181C and K103N mutant strains known to be resistant to emivirine. Structure-activity relationship studies established a correlation between the anti-HIV-1 activity and the substitution pattern of the N-1 allyloxymethyl group. ..