Ciclodextrines interacting with metotrexate via molecular modeling

Laura Vendrame, Bruna Schmitz, Solange Fagan, Ivana Zanella

Resumo


The coupling of a drug delivery mechanism using nanotechnology is one of the most prevalent approaches in the development of more effective and rapid treatments. This work aimed to evaluate the adsorption capacity of pristine and functionalized cyclodextrins (CD) with the chemotherapeutic drug methotrexate (MTX) in order to decrease toxicity and increase the bioavailability and distribution of the drug mainly in the blood brain barrier. Some studies were carried out through ab initio computational modeling and simulation by the density functional theory (DFT). For all MTX configurations interacting with β-cyclodextrin (βCD), methyl-β-cyclodextrin (Mβ-CD) and hydroxypropyl-β-cyclodextrin (HPβ-CD), the stability of the system was obtained with binding energies ranging from 0.28-0.32 eV, without chemical or structural changes that modify the characteristics of the drug. Through these studies, we can indicate that CDs can interact with MTX and form possible inclusion complexes.

Texto completo: PDF

Apontamentos

  • Não há apontamentos.


OUTRAS PUBLICAÇÕES DA UNIVERSIDADE FRANCISCANA

 

Artes, Letras e ComunicaçãoCiências da SaúdeCiências HumanasCiências Naturais e Tecnológicas

Ciências Sociais AplicadasThaumazeinVidya

 

INDEXADA EM


 

Os artigos publicados não expressam necessariamente a opinião da revista e são de responsabilidade exclusiva dos autores.

Todos os custos são cobertos pelo Centro Universitário Franciscano.


Creative Commons License

This work is licensed under a Creative Commons Attribution 3.0 Unported License.