Document Detail

Identification of novel amino acid derived CCK-2R antagonists as potential Anti-Ulcer agent: Homology Modeling, Design, Synthesis, and Pharmacology.
MedLine Citation:
PMID:  23240656     Owner:  NLM     Status:  Publisher    
The present study revisited the three-dimensional (3D) homology model of CCK-2R using human A2a adenosine receptor and the resolved NMR based structure of the third extracellular loop of the CCK-2R as templates. Further in order to identify novel antiulcer agents, rational designing have been performed utilizing the sub structure of a well known CCK-2R antagonist benzotript as a lead molecule and submitted to the combined docking and simulation studies. This led to the understanding of the essential structure requirement as well as variation of binding mode among conformational isomers of small molecule CCK-2R antagonists. In the next step preparation of each configurational isomer of these molecules were carried out and submitted for their in vitro activity followed by in vivo screening into antiulcer rat model. The biological screening of these compounds has not only validated the developed homology model of CCK-2R but also led to the identification of highly potent CCK-2R antagonist 6a as orally active and safe candidate molecule having better antiulcer properties than the well known drug benzotript.
Anil K Saxena; Amit K Gupta
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-12-16
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  -     ISSN:  1549-960X     ISO Abbreviation:  J Chem Inf Model     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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