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- Title
Theoretical study on the molecular structure of Quinoline and its derivatives as an anti- malaria drug.
- Authors
Ibeji, C. U.; Adejoro, I. A.; Fayoyiwa, A. D.; Ochonogor, A. E.; Onoabedje, E. A.
- Abstract
Quantum mechanical calculation of the studied compounds for quinoline and its derivatives (4-amino quinoline, 4-carbonyl quinoline, 4-carboxyl quinoline, 4-hydroxyl quinoline and 4-methoxy quinoline) using semi-empirical and Density Functional Theory (DFT) has been carried out. The addition of substituents into the functional group of quinoline led to significant changes in the properties. 4- CHO- quinoline and 4- COOH- quinoline were found to be more stable using DFT, Moller Plesset and Hatree- Fock calculations. For the electronic properties of studied compounds, 4-CHO- quinoline and 4- COOH- quinoline have the lowest energy gap, indicating that these compounds are more reactive than other studied compounds. The properties studied suggest that 4-CHO quinoline and 4-COOH quinoline as a potential for anti- malaria drug.
- Publication
International Journal of Pharmaceutical Research & Allied Sciences, 2017, Vol 6, Issue 1, p47
- ISSN
2277-3657
- Publication type
Academic Journal