First principles simulations of mangiferin interacting with beta-cyclodextrin

Authors

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

Abstract

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.

How to Cite

Vendrame, L., Bonorino, F., Carmo, G. do, Madalosso, R., Raffin, R. P., Gomes, P., & Fagan, S. B. (2017). First principles simulations of mangiferin interacting with beta-cyclodextrin. Disciplinarum Scientia | Naturais E Tecnológicas, 17(3), 367–374. Retrieved from https://periodicos.ufn.edu.br/index.php/disciplinarumNT/article/view/1891