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Molecular Docking Study of Phenolic Compounds with Chitosan: Planning of Biodegradable Hydrogels with Antioxidant Action
1, 2 , * 3, 4
1  Grupo de Pesquisa em Ciências Estéticas e Cosméticas (PECIEC LÓTUS) das Faculdades Unidas do Vale do Araguaia/UNIVAR - R. Moreira Cabral, 1000 - Setor Mariano, Barra do Garças - MT, 78600-000
2  Grupo de Pesquisa em Tecnologia Farmacêutica das Faculdades Unidas do Vale do Araguaia, Barra do Garças, MT, Brasil. R. Moreira Cabral, 1000 - Setor Mariano, Barra do Garças - MT, 78600-000
3  Coordenador dos cursos de Tec. Estética e Cosmética e Farmácia do Centro Universitário do Vale do Araguaia/UNIVAR.
4  Grupo de Pesquisa em Tecnologia Farmacêutica Centro Universitário do Vale do Araguaia/UNIVAR, Barra do Garças, MT, Brasil. R. Moreira Cabral, 1000 - Setor Mariano, Barra do Garças - MT, 78600-000

Abstract:

Today, the cosmetics segment has become one of the most successful areas in the world. Among the most varied types of cosmetics on the market, hydrogels are highlighted because they have characteristics similar to those of biological fluids. Hydrogels are structures with three-dimensional polymer chains that can act as carriers of active principles, including substances with antioxidant activity, that can be used to prevent premature aging of the skin. Recent research has shown good results for hydrogels formed with chitosan, which is a naturally occurring, nontoxic and biodegradable polymer. Thus, the objective of this study was to perform the interaction of the phenolic compounds vitamin E (tocopherol), gallic acid, ferulic acid, artemetin and quercetin, which possess antioxidant activity, with the chitosan, aiming at hydrogel planning with antioxidant activity. The study was performed by molecular docking. The phenolic compounds were obtained by PUBCHEM, while chitosan was obtained through the PolySac3DB.For molecular docking, polar hydrogen and gasteiger charges were added to the chitosan molecule and to the ligands.The method used was the genetic algorithm Lamarckian in 100 runs. All compounds interacted with chitosan attractively but quercetin was the most stable interacting compound with energy expenditure at -3.92 kcal / mol, whereas gallic acid, ferulic acid, caffeic acid , vitamin E (tocopherol) and artemetin had energy expenditure at -2.25 kcal / mol, -2.12 kcal / mol, -2.59 kcal / mol, -2.44 kcal / mol and -2.73 kcal / mol, respectively. The study showed that both compounds have molecular conditions for interacting with chitosan-based hydrogels, but for faster releases, compounds with less stable interactions (higher energy) can be used, while for longer releases, quercetin may be used, since its interaction stability is greater.

Keywords: antioxidant, hydrogel, biodegradable, molecular docking, chitosan.
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