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Reduced estrogenic risks of a sunscreen additive: Theoretical design and evaluation of functionally improved salicylates.
Cui, Yuhan; He, Wei; Wang, Zhonghe; Yang, Hao; Zheng, Maosheng; Li, Yu.
Afiliación
  • Cui Y; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China. Electronic address: cyh0899@163.com.
  • He W; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China. Electronic address: 120222132018@ncepu.edu.cn.
  • Wang Z; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China. Electronic address: zhonghe_wang1999@163.com.
  • Yang H; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China. Electronic address: yh13601614368@163.com.
  • Zheng M; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China. Electronic address: maoshengzheng@ncepu.edu.cn.
  • Li Y; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China. Electronic address: liyuxx8@hotmail.com.
J Hazard Mater ; 477: 135371, 2024 Sep 15.
Article en En | MEDLINE | ID: mdl-39084014
ABSTRACT
Salicylic esters (SEs), the widely used ultraviolet (UV) absorbers in sunscreen products, have been found to have health risks such as skin sensitization and estrogenic effects. This study aims to design SE substitutes that maintain high UV absorbance while reducing estrogenicity. Using molecular docking and Gaussian09 software for initial assessments and further application of a combination of two-dimensional and three-dimensional quantitative structure-activity relationships (2D-QSAR and 3D-QSAR, respectively) models, we designed 73 substitutes. The best-performing molecules, ethylhexyl salicylate (EHS)-5 and EHS-15, significantly reduced estrogenicity (44.54 % and 17.60 %, respectively) and enhanced UV absorbance (249.56 % and 46.94 %, respectively). Through screening for human health risks, we found that EHS-5 and EHS-15 were free from skin sensitivity and eye irritation and exhibited reduced skin permeability compared with EHS. Furthermore, the photolysis and synthetic pathways of EHS-5 and EHS-15 were deduced, demonstrating their good photodegradability and potential synthesizability. In addition, we analyzed the mechanisms underlying the changes in estrogenic effects and UV absorption properties. We identified covalent hydrogen bond basicity and acidity Propgen value for atomic molecular properties and the highest occupied molecular orbital eigenvalue as the main factors affecting the estrogenic effect and UV absorbance of SEs, respectively. This study focuses on the design and screening of SEs, exhibiting enhanced functionality, reduced health risks, and synthetic feasibility.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Protectores Solares / Salicilatos / Relación Estructura-Actividad Cuantitativa / Estrógenos / Simulación del Acoplamiento Molecular Límite: Animals / Humans Idioma: En Revista: J Hazard Mater Asunto de la revista: SAUDE AMBIENTAL Año: 2024 Tipo del documento: Article Pais de publicación: Países Bajos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Protectores Solares / Salicilatos / Relación Estructura-Actividad Cuantitativa / Estrógenos / Simulación del Acoplamiento Molecular Límite: Animals / Humans Idioma: En Revista: J Hazard Mater Asunto de la revista: SAUDE AMBIENTAL Año: 2024 Tipo del documento: Article Pais de publicación: Países Bajos