Theoretical Investigation of Inclusion Complex between β-Cyclodextrin and Proton Pump Inhibitor Enantiomer
Atthar Luqman Ivansyah1,2), Tety Sudiarti3), Soni Setiadji3), Citra Deliana Dewi Sundari4)

1) Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
2) Analytical Chemistry Research Group, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
3) Department of Chemistry, UIN Sunan Gunung Djati Bandung, Jl. A.H. Nasution No.105, Bandung, West Java, 40164, Indonesia
4) Department of Chemistry Education, UIN Sunan Gunung Djati Bandung, Jl. Cimincrang, Cimenerang, Panyileukan, Bandung, West Java, 40292, Indonesia

Abstract

Theoretical investigation done in this research was used to explore the potency of β-Cyclodextrin for producing of high activity proton pump inhibitor. The host molecule used in this research is β-Cyclodextrin and the guest molecules are R/S-Omeprazole, R/S-Pantoprazole, R/S-Lansoprazole, dan R/S-Rabeboprazole. First, we did molecular docking study between host molecule and each of guest molecules by using ArgusLab version 4.0.1. Then, we optimized the structure from molecular docking result, by using Quantum Semiempiric Method implemented in Gaussian 09 Rev. D 01.

Keywords: Molecular docking, Quantum Semiempiric, Gaussian 09 Rev. D01, Inclusion complex, β-Cyclodextrin, Proton Pump Inhibitor enantiomer

Topic: Chemistry