Computational modeling of inclusion complex of r/s-omeprazole with β-cyclodextrin using oniom2 method

International Seminar on Mathematics, Science, and Computer Science Education 2016

数学;自然科学;计算机科学

Ivansyah, A.L.^1 ; Martoprawiro, M.A.^1 ; Buchari^2

Inorganic and Physical Chemistry Division, Department of Chemistry, Faculty of Mathematic and Natural Science, Institut Teknologi Bandung, Jalan Ganesha No. 10, Bandung, West Java

40132, Indonesia^1

Analytical Chemistry Division, Department of Chemistry, Faculty of Mathematic and Natural Science, Institut Teknologi Bandung, Jalan Ganesha No. 10, Bandung, West Java

40132, Indonesia^2

关键词: B3LYP/6-31G;    Beta-cyclodextrin;    Computational model;    Host-guest inclusion complexes;    Host:guest;    Inclusion complex;    Omeprazole;    Thermodynamic parameter;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/812/1/012070/pdf
DOI  :  10.1088/1742-6596/812/1/012070

来源: IOP

【 摘 要 】

Host-guest inclusion complexes between R/S-omeprazole and β-cyclodextrin has been modeled using ONIOM2 (B3LYP/6-31g(d):PM3) method. Based on the value of binding energy obtained from the computational modeling, it was found that inclusion complex of R-omeprazole with β-cyclodextrin is more stable than the inclusion complex of S-omeprazole with β-cyclodextrin, moreover R/S-omeprazole can form stable inclusion complex with β-siklodekstrin by ratio of host : guest equal to 2 : 1. Based on the value of thermodynamic parameters, the formation of inclusion complex between R/S-omeprazole with β-cyclodextrin is an enthalpy driven process.