First principles simulations of mangiferin interacting with beta-cyclodextrin

Laura Vendrame, Fabio Bonorino, Guilherme do Carmo, Rodrigo Madalosso, Renata Platcheck Raffin, Patrícia Gomes, Solange Binotto Fagan

Resumo


The structural and electronic properties of the mangiferin molecule interacting with the molecule beta-cyclodextrin (beta-CD) are investigated. In this work we used ab initio calculations using the SIESTA Code. The results show a weak interaction of mangiferin molecules when absorbed on the external fragment and a stronger interaction when introduced at beta-CD’s cavity. These adsorptions cause minor changes on the electronic structure, making the weak interaction interesting in the chemical and biological point of view. In this work the interaction of beta-CD with mangiferin molecule was performed through ab initio simulations using the SIESTA Code. The complex between mangiferin and beta-CD is kept associated without altering the structural properties of the drug with original active principles, thus indicating that it can be removed from beta-CD.

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