Molecular modeling and synthesis of ZINC02765569 derivatives as protein tyrosine phosphatase 1B inhibitors: lead optimization study

Joshi, Prashant, Deora, Girdhar Singh, Rathore, Vandana, Rawat, Arun K., Srivastava, A. K. and Jain, Deepti (2013) Molecular modeling and synthesis of ZINC02765569 derivatives as protein tyrosine phosphatase 1B inhibitors: lead optimization study. Medicinal Chemistry Research, 22 4: 1618-1623. doi:10.1007/s00044-012-0165-0


Author Joshi, Prashant
Deora, Girdhar Singh
Rathore, Vandana
Rawat, Arun K.
Srivastava, A. K.
Jain, Deepti
Title Molecular modeling and synthesis of ZINC02765569 derivatives as protein tyrosine phosphatase 1B inhibitors: lead optimization study
Journal name Medicinal Chemistry Research   Check publisher's open access policy
ISSN 1054-2523
1554-8120
Publication date 2013-04
Year available 2012
Sub-type Article (original research)
DOI 10.1007/s00044-012-0165-0
Volume 22
Issue 4
Start page 1618
End page 1623
Total pages 6
Place of publication Cambridge, MA, United States
Publisher Birkhaeuser Boston
Collection year 2014
Language eng
Formatted 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.
Keyword Diabetes
PTP1B inhibitors
ZINC02765569 derivatives
Molecular modeling
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ
Additional Notes Published online 30 June 2012

Document type: Journal Article
Sub-type: Article (original research)
Collections: Non HERDC
School of Pharmacy Publications
 
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