A comparative molecular mechanics study of a series of sunscreens has been performed in the vacuum and also in CHCl3 and H2O environments. Noticeable differences have been found between conformations of benzophenone derivatives and those of the most antibacterial active salicylic derivative. While benzophenone derivatives we found only linear or folded conformations, for salicylic derivative coiled conformations were found to be relevant contributors, while H2O a coiled conformation was found to be the absolute minimum conformer. These findings are discussed in the light of structure-activity relationships.
Anselmi, C., Centini, M., Sega, A., Ciani, S.M., Francioli, M. (1998). Molecular Mechanics conformational analysis of structurally related UV-filters: conformation-antibacterial activity relationships. ACTA TECHNOLOGIAE ET LEGIS MEDICAMENTI, IX(1), 49-68.
Molecular Mechanics conformational analysis of structurally related UV-filters: conformation-antibacterial activity relationships
Anselmi, Cecilia;Centini, Marisanna;Sega, Alessandro;
1998-01-01
Abstract
A comparative molecular mechanics study of a series of sunscreens has been performed in the vacuum and also in CHCl3 and H2O environments. Noticeable differences have been found between conformations of benzophenone derivatives and those of the most antibacterial active salicylic derivative. While benzophenone derivatives we found only linear or folded conformations, for salicylic derivative coiled conformations were found to be relevant contributors, while H2O a coiled conformation was found to be the absolute minimum conformer. These findings are discussed in the light of structure-activity relationships.
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https://hdl.handle.net/11365/49242
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