Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 27, Issue 13, Pages 2741-2752Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2019.04.031
Keywords
Homology modeling; Immune modulation; Molecular docking; Nucleotide pyrophosphatase; Sulfonate
Funding
- University of Sharjah (Drug Design & Discovery Research Group Operational Fund), United Arab Emirates
- Boehringer-Ingelheim pharmaceutical company, United Arab Emirates
- Organization for the Prohibition of Chemical Weapons (OPCW), The Hague, The Netherlands and Higher Education Commission of Pakistan [20-3733/NRPU/R D/14/520]
- Canadian Institutes of Health Research [PJT - 156205]
- Natural Sciences and Engineering Research Council of Canada [RGPIN-2016-05867]
- Chercheur National Scholarship award from the Fonds de recherche du Quebec-Sante (FRQS)
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A new series of sulfonate derivatives 1a-zk were synthesized and evaluated as inhibitors of nucleotide pyrophosphatases. Most of the compounds exhibited good to moderate inhibition towards NPP1, NPP2, and NPP3 isozymes. Compound 1m was a potent and selective inhibitor of NPP1 with an IC50 value of 0.387 +/- 0.007 mu M. However, the most potent inhibitor of NPP3 was found as 1x with an IC50 value of 0.214 +/- 0.012 mu M. In addition, compound 1e was the most active inhibitor of NPP2 with an IC50 value of 0.659 +/- 0.007 mu M. Docking studies of the most potent compounds were carried out, and the computational results supported the in vitro results.
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