Conclusion In this paper, we have established CoMFA models for a series of tryptamine-based analogues for various subtypes of β-AR agonists, i.e., β1-, β2-, and β3-AR agonists. Three different 3D QSAR models have been established for β1-AR, β2-AR, and β3-AR agonistic activities in a
series of tryptamine molecules using the CoMFA method. All three models show satisfactory statistical significance values \( r^ 2_\textcv \) (0.578, 0.575, 0.558), SEE (0.027, 0.023, 0.033), etc. Comparative study of the steric and electrostatic contour maps provided clues to the chemical modulations required for improving specificity. For β3-specificity, for example, increased steric bulk and increased electropositive character are required on the AZD5582 chemical structure aryl group of the SO2Ar unit in this series of molecules. Based on the present selleck chemicals llc 3D QSAR CoMFA studies, a hypothetical receptor model of these agonists with the β3-AR is proposed (see Scheme 2). Since information related to the 3D structure of the active site of the three β-ARs is not available, information provided in this article in the form of molecular field requirement shall be of
help in designing selective β3-AR agonists. Acknowledgment P.S.K. thanks the Council of Scientific and Industrial Research (CSIR), New Delhi, for financial support through a Senior Research Fellowship. Open Access This article is distributed under the terms of the Creative Commons Mocetinostat concentration Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are Anacetrapib credited. References Arch JRS, Wilson S (1996) Prospects for beta 3-adrenoceptor agonists in the treatment of obesity and diabetes. Int J Obes Relat Metab Disord 20:191–199PubMed Arch JR, Ainsworth AT, Cawthorne MA, Piercy V, Sennitt MV, Thody VE, Wilson C, Wilson S (1984) Atypical beta-adrenoceptor on brown adipocytes as
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