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Molecular Modeling as a Design Tool for Sunscreen Candidates: A Case Study of Bemotrizinol

Molecular Modeling as a Design Tool for Sunscreen Candidates: A Case Study of Bemotrizinol

João Victor Teixeira Gomes, Anne Cherem Peixoto da Silva, Murilo Lamim Bello, Carlos Rangel Rodrigues, Bianca Aloise Maneira Corrêa Santos

J Mol Model. 2019 Nov 26;25(12):362.

PMID: 31773345

Abstract:

Sunscreen-based photoprotection is an important strategy to prevent photoaging and skin cancer. Among the effective and modern sunscreens, triazine compounds are known as an important class based on their physical-chemical properties, such as photostability and UV broad-spectrum absorption (UVA and UVB). Molecular modeling and quantum mechanical calculations approaches can be helpful to orientate the design of sunscreens. Herein, a case study is presented to demonstrate the importance of the molecular modeling as a design tool for promising sunscreen candidates based on the synthesis research previously described of bemotrizinol, a broad-spectrum photostable organic UV filter present in many sunscreens products. Time-dependent density functional theory (TD-DFT) calculations performed in gas phase on the isolated organic UV filters proved to reproduce the experimental UV absorption, guiding the choice of the most efficient candidate as sunscreen. The present work highlights the importance of molecular modeling as an effective tool to support synthesis research, increasing the possibility of obtaining promising compounds with reduced costs and effluent production. Graphical abstractA case study to demonstrate the importance of the molecular modeling as a design tool for promising sunscreen candidates is presented. The method proved to be a valuable tool to reproduce the experimental UV absorption and to determinate the most efficient molecule as sunscreen among the candidates.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP187393006	Bemotrizinol		187393-00-6	Price

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