A study of the pro‐oxidant capacity of amphotericin B (AMP) was carried out by analyzing the photosensitizing ability of an AMP model. Although AMP is a well‐known broad‐spectrum antibiotic, little is known about the mechanism of its pro‐oxidant capability. This study employed density functional theory (DFT) to assess the photosensitizing capacity of AMP. Furthermore, electron transfer reactions were modeled, considering that lipid media can mimic the environment of the cell membrane. The results show that AMP is a pro‐oxidant molecule mainly through Type II mechanism, with the corresponding production of ¹O₂. In this way, AMP could induce oxidative stress because it is capable of generating reactive oxygen species. In this case, AMP showed a reaction rate constants of 8.94 × 10⁹ and 1.89 × 10¹⁰ M⁻¹ s⁻¹ for Type I and II mechanisms, respectively, whereas the overall reaction rate constant was 2.79 × 10¹⁰ M⁻¹ s⁻¹. Therefore, the results of this study support the pro‐oxidant capacity of AMP in lipid media, and this mechanism could contribute to the antifungal activity of AMP.

中文翻译：

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关于两性霉素B在脂质介质中促氧化能力的见解：理论研究

通过分析AMP模型的光敏能力，对两性霉素B（AMP）的抗氧化能力进行了研究。尽管AMP是广为人知的广谱抗生素，但对其抗氧化能力的机理知之甚少。这项研究采用密度泛函理论（DFT）来评估AMP的光敏能力。此外，考虑到脂质介质可以模拟细胞膜的环境，对电子转移反应进行了建模。结果表明，AMP是主要通过II型机理的促氧化剂分子，其相应的生成量为¹ O ₂。通过这种方式，AMP能够产生氧化应激，因为它能够产生活性氧。在这种情况下，AMP显示的反应速率常数为8.94×10对于I型和II型机理分别为⁹和1.89×10 ¹⁰ M ^-1 s ^-1，而总反应速率常数为2.79×10 ¹⁰ M ^-1 s ^-1。因此，这项研究的结果支持了AMP在脂质介质中的抗氧化能力，这种机制可能有助于AMP的抗真菌活性。