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Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor Activation.
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-03-04 , DOI: 10.1021/acs.jcim.9b00692
Michael J Bower 1 , Alex M Aronov 1 , Thomas Cleveland 1 , Niresh Hariparsad 1 , Georgia B McGaughey 1 , Daniel R McMasters 1 , Xiaodan Zhang 1 , Brian Goldman 1
Affiliation  

Induction of cytochrome P450 isoform 3A4 via activation of the pregnane xenobiotic receptor (PXR) is a concern for pharmaceutical discovery and development, as it can lead to drug-drug interactions. We present a novel molecular descriptor, the smallest maximum intramolecular distance (SMID), which is correlated with PXR activation, and a method for using the SMID descriptor to guide discovery chemists in modifying lead compounds to decrease PXR activation.

中文翻译:

最小最大分子内距离:减轻孕烷异种受体激活的新方法。

通过孕烷异源生物受体(PXR)的激活诱导细胞色素P450同工型3A4是药物发现和开发的关注点,因为它可以导致药物相互作用。我们提出了一种新颖的分子描述符,最小的最大分子内距离(SMID),与PXR激活相关,以及一种使用SMID描述符来指导发现化学家修饰铅化合物以降低PXR激活的方法。
更新日期:2020-03-04
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