The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)

Authors

Hamdia H.Jawad Al-Shammary, Department of Chemistry, College of Science for Women, University of BaghdadFollow
Waleed Madhloom Khalaf, Police College, Ministry of Interior, Baghdad, Iraq.

Abstract

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

Keywords

host- guest complex, Semiemprical PM3, DFT calculation, lansoprazol, electronic properties

Article Type

Supplemental Issue

How to Cite this Article

Al-Shammary, Hamdia H.Jawad and Khalaf, Waleed Madhloom (2016) "The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)," Baghdad Science Journal: Vol. 13: Iss. 2, Article 29.
DOI: https://doi.org/10.21123/bsj.2016.13.2.2NCC.0034