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Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics.
Lourenço, Ana Carolina M; Santin, Lauriane G; Fajemiroye, James O; Oliveira, Solemar S; Napolitano, Hamilton B.
Afiliação
  • Lourenço ACM; Grupo de Química Teórica E Estrutural de Anápolis, Universidade Estadual de Goiás, Anápolis, GO, Brazil.
  • Santin LG; Laboratório de Novos Materiais, Universidade Evangélica de Goiás, Anápolis, GO, Brazil.
  • Fajemiroye JO; Laboratório de Novos Materiais, Universidade Evangélica de Goiás, Anápolis, GO, Brazil.
  • Oliveira SS; Laboratório de Farmacologia de Produtos Naturais E Sintéticos, Instituto de Ciências Biológicas, Universidade Federal de Goiás, Goiânia, Brazil.
  • Napolitano HB; Grupo de Química Teórica E Estrutural de Anápolis, Universidade Estadual de Goiás, Anápolis, GO, Brazil.
J Mol Model ; 29(6): 197, 2023 Jun 03.
Article em En | MEDLINE | ID: mdl-37268806
INTRODUCTION: Enalapril maleate is an antihypertensive ethyl ester pro-drug with two crystalline forms. A network of hydrogen bonds in both polymorphs plays an important role on solid-state stability, charge transfer process and degradation reactions (when exposed to high humidity, temperature and/or pH changes). COMPUTATIONAL PROCEDURES: Supramolecular arrangement was proposed by Hirshfeld surface using the CrystalExplorer17 software and quantum theory of atoms in molecules. The electronic structure properties were calculated using the functional hybrid M06-2X with 6-311++G** base function employing diffuse and polarization functions to improve the description of hydrogen atoms on intermolecular interactions. Also, the H+ charge transfer between enalapril and maleate molecules was performed using Car-Parrinello molecular dynamics with the Verlet algorithm. In both simulations, the temperature of the ionic system was maintained around 300 K using the Nosé-Hoover thermostat and the electronic system evolved without the use of the thermostat. RESULTS: This work evaluates the effect of maleate on the structural stability of enalapril maleate solid state. The electronic structural analysis points out a partially covalent character for N1-H∙∙∙O7 interaction; and the molecular dynamic showed a decentralized hydrogen on maleate driving a decomposition by charge transfer process while a centered hydrogen driving the stabilization. The charge transfer process and the mobility of the proton (H+) between enalapril and maleate molecules was demonstrated using supramolecular modeling analyses and molecular dynamics calculations.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Inibidores da Enzima Conversora de Angiotensina / Enalapril Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Inibidores da Enzima Conversora de Angiotensina / Enalapril Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha