Title of article :
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
Author/Authors :
al-shammary, hamdia h.jawad university of baghdad - college of science for women - department of chemistry, Iraq , khalaf, waleed madhloom ministry of interior - police college, 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.
Journal title :
Baghdad Science Journal
Journal title :
Baghdad Science Journal
