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Updated: Jun 17, 2026

Methods for the Discovery of Novel Compounds Modulating a Gamma-Aminobutyric Acid Receptor Type A Neurotransmission
Published on: August 16, 2018
Comparative molecular field analysis of fenoterol derivatives: A platform towards highly selective and effective
Krzysztof Jozwiak1, Anthony Yiu-Ho Woo, Mary J Tanga
1Department of Chemistry, Medical University of Lublin, Lublin, Poland. krzysztof.jozwiak@umlub.pl
Purpose:
To use a previously developed CoMFA model to design a series of new structures of high selectivity and efficacy towards the beta(2)-adrenergic receptor.
Results:
Out of 21 computationally designed structures 6 compounds were synthesized and characterized for beta(2)-AR binding affinities, subtype selectivities and functional activities.
Conclusion:
the best compound is (R,R)-4-methoxy-1-naphthylfelnoterol with K(i)beta(2)-AR=0.28microm, K(i)beta(1)-AR/K(i)beta(2)-AR=573, EC(50cAMP)=3.9nm, EC(50cardio)=16nm. The CoMFA model appears to be an effective predictor of the cardiomocyte contractility of the studied compounds which are targeted for use in congestive heart failure.
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