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. 2013 Nov 1;21(21):6477-83.
doi: 10.1016/j.bmc.2013.08.040. Epub 2013 Aug 30.

Towards New C6-rigid S-DABO HIV-1 Reverse Transcriptase Inhibitors: Synthesis, Biological Investigation and Molecular Modeling Studies

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Towards New C6-rigid S-DABO HIV-1 Reverse Transcriptase Inhibitors: Synthesis, Biological Investigation and Molecular Modeling Studies

Hai-Qiu Wu et al. Bioorg Med Chem. .

Abstract

A series of C6-rigid S-DABO analogs characterized by a substituted benzoyl group at C6 position of the pyrimidine ring has been synthesized and biological evaluation as NNRTIs against wild-type HIV-1 strain IIIB, double RT mutant (K103N+Y181C) strain RES056 as well as HIV-2 strain ROD in MT-4 cell cultures. Most of the compounds exhibited moderate antiviral activities. Among them, compound 7q displayed the highest anti-HIV-1 activity with an EC50 value of 0.26μM and a selectivity index (SI) of 541. The preliminary structure-activity relationship (SAR) of these new S-DABOs was investigated, the target RT was confirmed and docking study was performed.

Keywords: HIV-1 reverse transcriptase; NNRTIs; Rigid conformation; S-DABO; SAR.

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