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The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study) | ||
| Baghdad Science Journal | ||
| Article 1, Volume 13, Issue 2, 2016, Pages 34-39 | ||
| Authors | ||
| Hamdia H.Jawad Al-Shammary; Waleed Madhloom Khalaf | ||
| 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 PM; DFT calculation; lansoprazol; electronic properties; DFT | ||
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