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Molecular modeling and synthesis of ZINC02765569 derivatives as protein tyrosine phosphatase 1B inhibitors: lead optimization study |
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| Authors: | Prashant Joshi Girdhar Singh Deora Vandana Rathore Arun K. Rawat A. K. Srivastava Deepti Jain |
| Affiliation: | 1. School of Pharmaceutical Sciences, Rajiv Gandhi Proudyogiki Vishwavidyalaya, Airport Bypass Road, Gandhi Nagar, Bhopal, 460 023, India 2. Institute of Life Sciences, University of Hyderabad Campus, Gachibowli, Hyderabad, 500 046, India 3. B. N. Girls College of Pharmacy, Udaipur, 313 002, India 4. Division of Biochemistry, Central Drug Research Institute, Lucknow, 226 001, India |
| Abstract: | This article describes design, synthesis, and molecular modeling studies of the ZINC02765569 derivatives as potent protein tyrosine phosphatase 1B (PTP1B) inhibitors, which was previously reported as a vHTS hit (ZINC02765569) by our laboratory. Ten compounds were synthesized and characterized by IR, MASS, and NMR followed by in vitro screening for PTP1B inhibition and glucose uptake in skeletal muscle L6 myotubes. The most potent compound 3j shows 66.4 % in vitro PTP1B inhibition and 39.6 % increase in glucose uptake. Glide was used to study the nature of interactions governing binding of designed molecules with active site of the PTP1B enzyme. |
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