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Journal of Biological Sciences
  Year: 2011 | Volume: 11 | Issue: 1 | Page No.: 1-9
DOI: 10.3923/jbs.2011.1.9
 
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Theoretical Study of the Inclusion Processes of the Phenylurea Herbicide Metobromuron in β-cyclodextrin

Nouar Leila, Haiahem Sakina, Bouhadiba Abdelaziz, Madi Fatiha and Largate Leila Djebloune Fateh

Abstract:
We investigated the inclusion process of phenylurea herbicide metobromuron (MB) in beta cyclodextrin (β-CD) with 1:1 stoichiometry using: (1) MM+ force field of molecular mechanics in order to research the lowest energy structure of the inclusion complex. (2) Superior levels of calculations were made such PM3, B3LYP/6-31G*, HF/6-31G* and ONIOM2 methods in order to approach the ideal geometry and provide further insight into the different complexation properties of the guest molecule. The data suggest that: The B orientation is significantly more favourable than the A orientation by an energy difference of 1.02 kcal mol-1 according to PM3 calculations. The geometry of the most stable complex shows that the aromatic ring is deeply self-included inside the hydrophobic cavity of β-CD also an intermolecular hydrogen bond is established between host and guest molecules. The formation of the inclusion complex is predicted to be an enthalpy-driven process in gas phase which is in accord with the experimental results. The statistical thermodynamic calculations by PM3 demonstrate that 1:1 MB/ β-CD complex is favored by a negative enthalpy change.
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How to cite this article:

Nouar Leila, Haiahem Sakina, Bouhadiba Abdelaziz, Madi Fatiha and Largate Leila Djebloune Fateh, 2011. Theoretical Study of the Inclusion Processes of the Phenylurea Herbicide Metobromuron in β-cyclodextrin. Journal of Biological Sciences, 11: 1-9.

DOI: 10.3923/jbs.2011.1.9

URL: https://scialert.net/abstract/?doi=jbs.2011.1.9

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