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用硫基作为增强的UVA过器的avobenzone衍生物的计算库

Deepak Kumar Sahoo¹, Smriti Moi¹, Konkallu Hanumae Gowd²

¹Department of Chemistry, School of Chemical Sciences, Central University of Karnataka, Kalaburagi, 585367, Karnataka, India.

Journal of molecular modeling

|February 19, 2025

概括

新的含硫组的阿沃衍生物显示出增强的光稳定性和减少皮肤透,改善紫外线过器的安全性和有效性. 这些发现为先进的防晒配方提供了潜力.

科学领域:

计算化学计算化学
材料科学材料科学材料科学
摄影化学的使用.

背景情况:

青是防晒中常见的UVA过器,但患有光不稳定性和皮肤透.
提高avobenzone的稳定性和减少其皮肤透性对于有效和安全的防晒至关重要.

研究的目的:

设计和评估具有增强光稳定性和减少皮肤透性的新型阿沃松衍生物.
通过修改avobenzone骨架来探索结构-活性关系,专注于含硫的电子吸收组.

主要方法:

使用施罗丁格材料套件进行计算建模,生成2468种阿沃本衍生物.
密度函数理论 (DFT) 的计算 (TDDFT,B3LYP,6-311G+**,LACV3P**) 用于评估紫外线光谱和键解离能.
通过皮肤传输速率 (Jm) 和膜插入自由能量 (dG) 评估皮肤透率.

主要成果:

确定了72种含硫的阿沃衍生物,其中23种具有提取电子的特性.
含有硫酸,二硫胺和硫胺组的衍生物显示出更好的UVA光谱和更高的键解离能.
这些衍生物与原生阿沃松相比,显著降低了皮肤透性.

结论:

含硫的avobenzone衍生物为开发光稳定和不太透的紫外线过器提供了一个有前途的策略.
经过修改的结构比传统的avobenzone具有显著的进步,可能导致更安全,更有效的防晒.

关键词:

青的衍生品青的衍生品皮肤皮肤皮肤皮肤防晒可以防晒.

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