Theoretical Study of the Adsorption Process of Antimalarial Drugs into Acrylamide-Base Hydrogel Model Using DFT Methods: The First Approach to the Rational Design of a Controlled Drug Delivery System

The interaction between three widely used antimalarial drugs chloroquine, primaquine and amodiaquine with acrylamide dimer and trimer as a hydrogel model, were studied by means of density functional theory calculation in both vacuum and water environments, using the functional wb97xd with 6-31++G(d,...

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Main Authors: Eliceo Cortes, Edgar Márquez, José R. Mora, Esneyder Puello, Norma Rangel, Aldemar De Moya, Jorge Trilleras
Formato: Artigo
Idioma:Inglês
Publicado: MDPI AG 2019-06-01
Series:Processes
Assuntos:
<i>Plasmodium falciparum</i>
hydrogen bond
hydrogel
computational modeling
binding energy
drug-delivery system
Acceso en liña:https://www.mdpi.com/2227-9717/7/7/396
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