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Title: Design, synthesis, and biological evaluation of novel 3,5-disubstituted-1,2,6-thiadiazine-1,1-dione derivatives as HIV-1 NNRTIs
Authors: Tian, Ye ×
Rai, Diwakar
Zhan, Peng
Pannecouque, Christophe
Balzarini, Jan
De Clercq, Erik
Liu, Huiqing
Liu, Xinyong #
Issue Date: Oct-2013
Publisher: Blackwell Munksgaard
Series Title: Chemical Biology & Drug Design vol:82 issue:4 pages:384-93
Article number: 10.1111/cbdd.12160
Abstract: On the basis of structural features, binding mode, and structure-activity relationship studies of two pyrimidine-derived non-nucleoside reverse-transcriptase inhibitors, DABOs, and diaryl pyrimidines, a novel class of 1,2,6-thiadiazine-1,1-dione derivatives were rationally designed using the strategies of bioisosterism and molecular hybridization, synthesized, and evaluated for their anti-HIV activity in MT4 cell cultures. Three compounds were found to have moderate activity against HIV-1 replication with EC50 values ranging from 23 to 32 μm. To further confirm the binding target, compound IIg was selected to conduct an HIV-1 reverse-transcriptase inhibitory assay. In addition, preliminary structure-activity relationship analysis among the newly synthesized compounds was discussed, and the binding mode of the active compound IIg was rationalized by molecular docking and physicochemical studies.
URI: 
ISSN: 1747-0277
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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