H.Jawad Al-Shammary, H., Madhloom Khalaf, W. (2016). The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study). Alustath, 13(2), 34-39.
Hamdia H.Jawad Al-Shammary; Waleed Madhloom Khalaf. "The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)". Alustath, 13, 2, 2016, 34-39.
H.Jawad Al-Shammary, H., Madhloom Khalaf, W. (2016). 'The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)', Alustath, 13(2), pp. 34-39.
H.Jawad Al-Shammary, H., Madhloom Khalaf, W. The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study). Alustath, 2016; 13(2): 34-39.

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, April 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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