Title: Design, synthesis and biological evaluation of 3-benzyloxy-linked pyrimidinylphenylamine derivatives as potent HIV-1 NNRTIs
Authors: Rai, Diwakar ×
Chen, Wenmin
Tian, Ye
Chen, Xuwang
Zhan, Peng
De Clercq, Erik
Pannecouque, Christophe
Balzarini, Jan
Liu, Xinyong #
Issue Date: Dec-2013
Publisher: Pergamon
Series Title: Bioorganic & Medicinal Chemistry vol:21 issue:23 pages:7398-7405
Article number: S0968-0896(13)00831-6
Abstract: A novel series of 3-benzyloxy-linked pyrimidinylphenylamine derivatives (8a-8s) was designed, synthesized and evaluated for their in vitro anti-HIV activity in MT-4 cell cultures. Most of the compounds inhibited wild-type (wt) HIV-1 replication in the lower micromolar concentration range (EC50=0.05-35μM) with high selectivity index (SI) values (ranged from 10 to >4870). In particular, 8h and 8g displayed excellent antiretroviral activity against wt HIV-1 with low cytotoxicity (EC50=0.07μM, CC50 >347μM, SI >4870; EC50=0.05μM, CC50=42μM, SI=777, respectively), comparable to that of the marked drug nevirapine (EC50=0.113μM, CC50 >15μM, SI >133). In order to confirm the binding target, 8h was selected to perform the anti-HIV-1 RT assay. Additionally, preliminary structure activity relationship (SAR) analysis and molecular docking studies of newly synthesized compounds were also discussed, as well as the predicted physicochemical properties.
ISSN: 0968-0896
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Laboratory of Virology and Chemotherapy (Rega Institute)
× corresponding author
# (joint) last author

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