Predicting the binding affinity of chemicals to estrogen receptor using Hansen solubility parameters

IF 2.6 3区医学 Q3 TOXICOLOGY

Toxicology in Vitro Pub Date : 2024-07-05 DOI:10.1016/j.tiv.2024.105885

Nobuyuki Fujiwara, Len Ito

引用次数: 0

Abstract

Receptor-binding tests for the receptors of various substances are widely employed to identify drug candidates and predict the biological effects of chemical substances. Here, the results of chemicals binding to estrogen receptor (ER) reported in a validation study of the Organization for Economic Cooperation and Development TG 455 and the Hansen solubility parameter (HSP) values of the test substances were compared and examined using the Hansen sphere method, thus predicting potential HSPs that correspond to the ER-binding domain of agonists. Based on the results of the validation study and the HSP values of the test chemicals, a Hansen solubility sphere was created, and the ER potential parameter corresponding to the ER was obtained. The binding potential of the test substances to ER was predicted by comparing this potential parameter with the HSP of each test substance. These results indicate that ER binding properties can be predicted with high accuracy using the concept of HSP.

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利用汉森溶解度参数预测化学品与雌激素受体的结合亲和力。

针对各种物质受体的受体结合试验被广泛用于识别候选药物和预测化学物质的生物效应。在此，我们使用汉森球法比较和检验了经济合作与发展组织 TG 455 验证研究中报告的化学物质与雌激素受体（ER）的结合结果和测试物质的汉森溶解度参数（HSP）值，从而预测了与激动剂的 ER 结合域相对应的潜在 HSP。根据验证研究的结果和受试化学物质的 HSP 值，创建了汉森溶解度球，并得出了与 ER 相对应的 ER 电位参数。通过比较该电位参数和每种测试物质的 HSP 值，可以预测测试物质与 ER 的结合电位。这些结果表明，利用 HSP 概念可以非常准确地预测 ER 结合特性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Toxicology in Vitro 医学-毒理学

CiteScore

6.50

自引率

3.10%

发文量

181

审稿时长

65 days

期刊介绍： Toxicology in Vitro publishes original research papers and reviews on the application and use of in vitro systems for assessing or predicting the toxic effects of chemicals and elucidating their mechanisms of action. These in vitro techniques include utilizing cell or tissue cultures, isolated cells, tissue slices, subcellular fractions, transgenic cell cultures, and cells from transgenic organisms, as well as in silico modelling. The Journal will focus on investigations that involve the development and validation of new in vitro methods, e.g. for prediction of toxic effects based on traditional and in silico modelling; on the use of methods in high-throughput toxicology and pharmacology; elucidation of mechanisms of toxic action; the application of genomics, transcriptomics and proteomics in toxicology, as well as on comparative studies that characterise the relationship between in vitro and in vivo findings. The Journal strongly encourages the submission of manuscripts that focus on the development of in vitro methods, their practical applications and regulatory use (e.g. in the areas of food components cosmetics, pharmaceuticals, pesticides, and industrial chemicals). Toxicology in Vitro discourages papers that record reporting on toxicological effects from materials, such as plant extracts or herbal medicines, that have not been chemically characterized.