Investigation of Chemical stability ofmetal-mycolacton A/B complexes, using quantum chemicalONIOM method
Journal Title: International Journal of engineering Research and Applications - Year 2017, Vol 7, Issue 12
Abstract
Mycolactons are responsible for Buruli Ulcer which (BU) is a necrotizing disease of the skin and soft tissue. In this work, up to five metals, meaning Lithium (Li), Sodium (Na), Magnesium (Mg), Calcium (Ca), and Aluminum (Al) are used to complex mycolacton A/B molecule. Quantum chemistry method, especially ONIOM two layers computation method, i.eONIOM(B3LYP/6-311+G(d,p):AM1)level, has led to determine the major interaction sites ofmycolacton A/B. Furthermore, geometric and energeticparameters of the above mentioned complexation reaction have been computed for each metal. Results showed that magnesium is the metal that possesses the strongest affinity with mycolacton A/B. The identification of such a metal constitutes a noticeable advance towards understanding the mode of action of the toxin. Its consideration in the design of drugs againstBuruli Ulcer will lead to annihilate destructive effects of mycolactonA/B.
Authors and Affiliations
Kadjo François KASSI, Mamadou Guy-Richard KONE, Kafoumba BAMBA, Nahossé ZIAO
Keywords
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- DOI 10.9790/9622-0712025158.
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