ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin

• 作者: Kadjo Franç Mamadou Guy-Richard Koné Nahossé Ziao ois Kassi Sopi Thomas Affi
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: Hydrogen BONDING MYCOBACTERIUM ulcerans Mycolactone ONIOM Quantum Chemistry
• 年，卷（期）: 2017,（3）
• 页码范围: 103-112
• 页数: 10页
• 分类号: O6

摘要

Mycolactone molecules are responsible of Buruli ulcer disease. In this work, we are interested in the geometric, energetic and spectroscopic characterization of the hydrogen bonding interactions in mycolactone A/B, using quantum chemical method, especially ONIOM(HF/6-311+G(d,p):AM1) and ONIOM (B3LYP/6-311+G(d,p):AM1) levels. ONIOM two layers method has been used because mycolactones compounds are very large, taking into account diffuse and polarization functions are important whenever the matter is intermolecular interactions. Geometric, energetic and spectroscopic parameters of hydrogen bonding reaction on each of the nine oxygen heteroatoms of mycolactone A/B have revealed that the O5sp2 heteroatom is far away the hydrogen bonding site. The identification of such a site constitutes a tool for working out a methodology for the annihilation of the destruction effects of mycolactones.