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β(1)-、β(2)-和β(3)-肾上腺素能受体激动剂的比较3D QSAR研究

Comparative 3D QSAR study on β(1)-, β(2)-, and β(3)-adrenoceptor agonists.

作者信息

Senthil Kumar P, Bharatam Prasad V

机构信息

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, (NIPER), Sector 67, S. A. S. Nagar, Mohali, 160 062 India.

出版信息

Med Chem Res. 2010 Dec;19(9):1121-1140. doi: 10.1007/s00044-009-9257-x. Epub 2009 Oct 31.

DOI:10.1007/s00044-009-9257-x
PMID:21170122
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2988205/
Abstract

A quantitative structure-activity relationship study of tryptamine-based derivatives of β(1)-, β(2)-, and β(3)-adrenoceptor agonists was conducted using comparative molecular field analysis (CoMFA). Correlation coefficients (cross-validated r(2)) of 0.578, 0.595, and 0.558 were obtained for the three subtypes, respectively, in three different CoMFA models. All three CoMFA models have different steric and electrostatic contributions, implying different requirements inside the binding cavity. The CoMFA coefficient contour plots of the three models and comparisons among these plots provide clues regarding the main chemical features responsible for the biological activity variations and also result in predictions which correlate very well with the observed biological activity. Based on the analysis, a summary regeospecific description of the requirements for improving β-adrenoceptor subtype selectivity is given.

摘要

利用比较分子场分析（CoMFA）对基于色胺的β(1)-、β(2)-和β(3)-肾上腺素能受体激动剂衍生物进行了定量构效关系研究。在三种不同的CoMFA模型中，三种亚型分别获得了0.578、0.595和0.558的相关系数（交叉验证r(2)）。所有三种CoMFA模型都有不同的空间和静电贡献，这意味着结合腔内有不同的要求。这三种模型的CoMFA系数等高线图以及这些图之间的比较提供了有关导致生物活性变化的主要化学特征的线索，并且还得出了与观察到的生物活性相关性非常好的预测结果。基于该分析，给出了关于提高β-肾上腺素能受体亚型选择性要求的总结性区域特异性描述。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/f4d751021149/44_2009_9257_Sch2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/565d4bab9822/44_2009_9257_Sch1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/5becfc6668ea/44_2009_9257_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/26907ad2617d/44_2009_9257_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/509600caff8d/44_2009_9257_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/3e114eb201a0/44_2009_9257_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/d5bbc3f5a3b5/44_2009_9257_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/f4d751021149/44_2009_9257_Sch2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/565d4bab9822/44_2009_9257_Sch1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/5becfc6668ea/44_2009_9257_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/26907ad2617d/44_2009_9257_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/509600caff8d/44_2009_9257_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/3e114eb201a0/44_2009_9257_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/d5bbc3f5a3b5/44_2009_9257_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c15/2988205/f4d751021149/44_2009_9257_Sch2_HTML.jpg

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