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

作　　者：Kadjo Franç ois Kassi Mamadou Guy-Richard Koné Sopi Thomas Affi Nahossé Ziao 

机构地区：[1]Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua, Abidjan, Cô te-d’Ivoire

出　　处：《Computational Chemistry》2017年第3期103-112,共10页计算化学（英文）

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.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.

关 键 词：Hydrogen BONDING MYCOBACTERIUM ulcerans Mycolactone ONIOM Quantum Chemistry 

分 类 号：O6[理学—化学]