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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Theoretical study of tautomers and photoisomers of avobenzone by DFT methods

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Author(s):
Trossini, Gustavo H. G. [1] ; Maltarollo, Vinicius G. [1] ; Garcia, Ricardo D'A. [1] ; Pinto, Claudineia A. S. O. [1] ; Velasco, Maria V. R. [1] ; Honorio, Kathia M. [2, 3] ; Baby, Andre R. [1]
Total Authors: 7
Affiliation:
[1] Univ Sao Paulo, Fac Pharmaceut Sci, Dept Pharm, BR-05508000 Sao Paulo, SP - Brazil
[2] Univ Sao Paulo, Sch Arts Sci & Humanities, BR-05508000 Sao Paulo, SP - Brazil
[3] Fed Univ ABC, Ctr Nat Sci & Humanities, Santo Andre, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of Molecular Modeling; v. 21, n. 12 DEC 2015.
Web of Science Citations: 7
Abstract

Organic ultraviolet (UV) filters such as cinnamates, benzophenones, p-aminobenzoic derivatives, and avobenzone (which have well-established and recognized UV-filtering efficacies) are employed in cosmetic/pharmaceutical products to minimize the harm caused by exposure of the skin to sunlight. In this study, a detailed investigation of the photostability and tautomerism mechanisms of avobenzone was performed utilizing DFT methods. The UV spectral profile of avobenzone was also simulated, and the results showed good agreement with experimental data. Furthermore, the calculations were able to distinguish tautomers and photoisomers of the studied organic filter based on their properties, thus showing the potential to develop new organic UV filters. (AU)

FAPESP's process: 13/50677-7 - Exploring epigenetic targets to fight neglected diseases: Selective sirtuin-2 inhibitors as leishmanicidal compounds
Grantee:Flavio da Silva Emery
Support Opportunities: Research Grants - Research Partnership for Technological Innovation - PITE