Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: Capturing interactions with Asp48

A series of monocyclic thiophenes was designed and synthesized as PTP1B inhibitors. Guided by X-ray co-crystal structural information and computational modeling, rational design led to key interactions with Asp48 and improved inhibitory potency against PTP1B. A series of monocyclic thiophenes was de...

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Bibliographic Details
Published in:Bioorganic & medicinal chemistry letters 2006-09, Vol.16 (18), p.4941-4945
Main Authors: Wan, Zhao-Kui, Lee, Jinbo, Xu, Weixin, Erbe, David V., Joseph-McCarthy, Diane, Follows, Bruce C., Zhang, Yan-Ling
Format: Article
Language:English
Subjects:
Aspartic Acid - chemistry
Aspartic Acid - metabolism
Biological and medical sciences
Crystallography, X-Ray
Cyclization
Enzyme Inhibitors - chemical synthesis
Enzyme Inhibitors - chemistry
Enzyme Inhibitors - pharmacology
General and cellular metabolism. Vitamins
Hydrogen Bonding
Hydrophobic and Hydrophilic Interactions
Medical sciences
Models, Molecular
Molecular Structure
Pharmacology. Drug treatments
Protein tyrosine phosphatase 1B (PTP1B)
Protein Tyrosine Phosphatase, Non-Receptor Type 1
Protein Tyrosine Phosphatases - antagonists & inhibitors
Protein Tyrosine Phosphatases - chemistry
Protein Tyrosine Phosphatases - metabolism
Structure-Activity Relationship
Thiophenes - chemical synthesis
Thiophenes - chemistry
Thiophenes - pharmacology
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Summary:A series of monocyclic thiophenes was designed and synthesized as PTP1B inhibitors. Guided by X-ray co-crystal structural information and computational modeling, rational design led to key interactions with Asp48 and improved inhibitory potency against PTP1B. A series of monocyclic thiophenes was designed and synthesized as PTP1B inhibitors. Guided by X-ray co-crystal structural information and computational modeling, rational design led to key interactions with Asp48 and improved inhibitory potency against PTP1B.
ISSN:0960-894X
1464-3405
DOI:10.1016/j.bmcl.2006.06.051