基于选择性的定量构效关系方法用于筛选和评估促甲状腺激素释放激素（TRH）类似物对TRH-R1和TRH-R2受体亚型的作用。

Selectivity-based QSAR approach for screening and evaluation of TRH analogs for TRH-R1 and TRH-R2 receptors subtypes.

作者信息

Kadam Rameshwar U, Chavan Archana G, Monga Vikramdeep, Kaur Navneet, Jain Rahul, Roy Nilanjan

机构信息

Centre of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar 160062, Punjab, India.

出版信息

J Mol Graph Model. 2008 Oct;27(3):309-20. doi: 10.1016/j.jmgm.2008.05.005. Epub 2008 May 27.

DOI:10.1016/j.jmgm.2008.05.005

PMID:18595758

Abstract

Design and development of therapeutically useful CNS selective thyrotropin-releasing hormone (TRH) analogs acting on TRH-R2 receptor subtype, exerting weak or no TRH-R1-mediated TSH-releasing side effects has gained imagination of researchers in the recent past. The present study reports the development and implementation of a selectivity-based QSAR approach for screening selective agonists of TRH-R2 receptor subtype. The statistically significant predictive models were thoroughly validated using an external validation set whose activity was previously unknown. The model was able to predict preference for either of the receptor subtypes successfully.

摘要

作用于促甲状腺激素释放激素受体2（TRH-R2）亚型、产生微弱或无TRH-R1介导的促甲状腺激素释放副作用的具有治疗用途的中枢神经系统选择性促甲状腺激素释放激素（TRH）类似物的设计与开发，在最近引起了研究人员的关注。本研究报告了一种基于选择性的定量构效关系（QSAR）方法的开发与应用，用于筛选TRH-R2受体亚型的选择性激动剂。使用一个活性先前未知的外部验证集对具有统计学意义的预测模型进行了全面验证。该模型能够成功预测对任一受体亚型的偏好性。