Inclusion complex thermodynamics: The β-cyclodextrin and sertraline complex example.
Thermodynamic properties for β-cyclodextrin-Sertraline inclusion process was calculated at the density functional theory (DFT) level using the PBE0 functional with 6-31G(d,p), 6-31++G(d,p) and 6-311++G(2df,p) basis sets. Electron correlation was evaluated through Møller-Plesset second-order perturbation theory (MP2). The standard statistical thermodynamic approach was used to assess the entropic contribution to the Gibbs free energy value. According to our results, inclusion of hydration waters to describe the reactants and products in the complex formation reaction model is crucial in order to reproduce the experimental data and seems very coherent with basics thermodynamics yielding good agreement with experiment.
Laboratório de Química Computacional, LaQC, Instituto de Física e Química,Universidade Federal de Itajubá (UNIFEI), Av. BPS, 1303 Pinheirinho, Itajubá, MG 37500-903, Brazil.
Juliana Fedoce
JF
Lopes
Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei, São João Del Rei, MG 36301-160, Brazil.
Clebio S
CS
Nascimento
Laboratório de Química Fundamental (LQF), Departamento de Química, Universidade Federal de Lavras (UFLA), Lavras, MG 37200-000, Brazil.
Cleber P A
CPA
Anconi
Núcleo de Estudos em Química Computacional (NEQC) - Departamento de Química, ICE, Universidade Federal de Juiz de Fora (UFJF), Campus Universitário, Martelos, Juiz de Fora, MG 36036-330, Brazil.
Hélio F Dos
HFD
Santos
Laboratório de Química Computacional (LQC), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense, Campus do Valonguinho, Centro, Niterói, RJ CEP: 24020-141, Brazil. Electronic address: wbdealmeida@gmail.com.
Wagner B De
WB
Almeida
D000928:Antidepressive Agents / Q000737:chemistry*; D002236:Carbohydrate Conformation; D003198:Computer Simulation; D019277:Entropy; D008958:Models, Molecular; D011789:Quantum Theory; D020280:Sertraline / Q000737:chemistry*; D014867:Water / Q000737:chemistry; D047392:beta-Cyclodextrins / Q000737:chemistry*
D000928:Antidepressive Agents; D047392:beta-Cyclodextrins; D014867:Water; C031215:betadex; D020280:Sertraline
DFT; Inclusion complex; Sertraline; Thermodynamic properties; β-cyclodextrin