Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis,ACS Sustainable Chemistry & Engineering

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Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2018-01-11 00:00:00 , DOI: 10.1021/acssuschemeng.7b03795
Tova N. Williams ₁ , Melaine A. Kuenemann ₂ , George A. Van Den Driessche ₂ , Antony J. Williams ₃ , Denis Fourches ₂ , Harold S. Freeman ₁

Affiliation

Herein, we report on the initial step of the design process of new hair dyes with the desired properties. The first step is dedicated to the development of the largest, publicly available database of hair dye substances (containing temporary and semipermanent hair dyes as well as permanent hair dye precursors) used in commercial hair dye formulations. The database was utilized to perform a cheminformatics study assessing the computed physicochemical properties of the different hair dye substances, especially within each cluster of structurally similar dyes. The various substances could be differentiated based on their average molecular weight, hydrophobicity, topological polar surface area, and number of hydrogen bond acceptors, with some overlap also observed. In particular, we found that dyes such as C.I. Basic Orange 1 and 2 were clustered among the precursors, suggesting that their diffusion behavior is similar to that of permanent hair dye precursors. We anticipate taking advantage of this interesting knowledge in the second design phase of our investigation. As a step in that direction, we used QSAR models and noted that 65% of the substances were predicted to be mutagenic (22 with confidence thresholds >90%), whereas 79% were predicted to be skin sensitizers (37 with confidence thresholds >90%). We discuss the relevance of these preliminary calculations in view of literature-extracted experimental data.

中文翻译：

使用化学信息学方法进行可持续染发剂的合理设计：步骤1.数据库开发和分析

在此，我们报告了具有所需特性的新型染发剂设计过程的第一步。第一步致力于开发用于商业染发剂配方的染发剂物质（包含临时和半永久性染发剂以及永久性染发剂前体）的最大的，可公开获得的数据库。该数据库用于进行化学信息学研究，评估不同染发物质，特别是在结构相似的染料的每个簇中的计算物理化学性质。可以根据其平均分子量，疏水性，拓扑极性表面积和氢键受体的数量来区分各种物质，并且还会观察到一些重叠。特别是，我们发现诸如CI之类的染料碱性橙1和2聚集在前体中，表明它们的扩散行为与永久染发剂前体相似。我们期望在我们的调查的第二个设计阶段中利用这一有趣的知识。作为朝这个方向迈出的一步，我们使用了QSAR模型，并注意到有65％的物质被预测为致突变性（22种，置信度阈值> 90％），而有79％的物质被认为是皮肤致敏剂（37种，置信度阈值> 90％）。％）。鉴于文献提取的实验数据，我们讨论了这些初步计算的相关性。作为朝这个方向迈出的一步，我们使用了QSAR模型，并注意到有65％的物质被预测为致突变性（22种，置信度阈值> 90％），而有79％的物质被认为是皮肤致敏剂（37种，置信度阈值> 90％）。％）。鉴于文献提取的实验数据，我们讨论了这些初步计算的相关性。作为朝这个方向迈出的一步，我们使用了QSAR模型，并注意到有65％的物质被预测为致突变性（22种，置信度阈值> 90％），而有79％的物质被认为是皮肤致敏剂（37种，置信度阈值> 90％）。％）。鉴于文献提取的实验数据，我们讨论了这些初步计算的相关性。

更新日期：2018-01-11

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