Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4286
Title: Molecular Mechanics conformational analysis of structurally related UV-filters: conformation-antibacterial activity relationships.
Authors: Anselmi, Cecilia
Centini, Marisanna 
Sega, Alessandro 
Ciani, S. M.
Francioli, M.
Keywords: Sunscreens; Molecular modeling; Conformation
Issue Date: 1998
Project: None 
Journal: ACTA TECHNOLOGIAE ET LEGIS MEDICAMENTI
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.
Description: 
36861
URI: http://hdl.handle.net/20.500.12779/4286
ISSN: 1121-2098
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