SEMI-empirical PM6 method applied in the analysis of thermodynamics properties and molecular orbitals at different temperatures of adsorption drugs on chitosan hydrogels for type 2 diabetes

  • Nancy Liliana Delgadillo Armendariz
  • Norma Aurea Rangel VázquezEmail author
  • Edgar Marquez Brazon
Original Paper


In this work, the computation modeling was used by the semi-empirical PM6 method that allowed to analyze the effect of temperature (308.15, 310.15 and 313.15 K, respectively) on the adsorption of metformin, glibenclamide as well as the glibenclamide/metformin complex on chitosan hydrogels crosslinked with genipin in which it was appreciated that the Gibbs free energy remained thermodynamically stable at an average of 99.857–100.215%, the dipole moments indicated differences in electronegativities that were verified by the electrostatic potential maps (MESP) where the nucleophilic and electrophilic zones were appreciated at different temperatures in the CH, NH, CO and OH bonds, respectively. On the other hand, the negative partition coefficient indicated that the solubility of the complex on the hydrogel chains is carried out even with changes in temperature. Also, the presence of deprotonation generated an increase in hydrogel swelling. Finally, the difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital orbitals indicated the presence of a molecular flow in the valence and conduction bands during the adsorption of complex, then these results indicate that is possibly designing a drug delivery system.

Graphical abstract


Glibenclamide Metformin Chitosan Hydrogel PM6 method 


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Nancy Liliana Delgadillo Armendariz
    • 1
  • Norma Aurea Rangel Vázquez
    • 1
    Email author
  • Edgar Marquez Brazon
    • 2
  1. 1.Tecnológico Nacional de México/I.T.AguascalientesMexico
  2. 2.Departamento de Química y Biología, Facultad de Ciencias BásicasUniversidad del NorteBarranquillaColombia

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