Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli 54740, Mexico.
Laboratorio de Cultivo Celular, Escuela Superior de Medicina, IPN, Salvador Díaz Mirón esq. Plan de San Luis s/n, Casco de Santo Tomas, Miguel Hidalgo, Ciudad de Mexico 11340, Mexico.
Toxins (Basel). 2023 Feb 7;15(2):135. doi: 10.3390/toxins15020135.
Aflatoxin B (AFB) exhibits the most potent mutagenic and carcinogenic activity among aflatoxins. For this reason, AFB is recognized as a human group 1 carcinogen by the International Agency of Research on Cancer. Consequently, it is essential to determine its properties and behavior in different chemical systems. The chemical properties of AFB can be explored using computational chemistry, which has been employed complementarily to experimental investigations. The present review includes in silico studies (semiempirical, Hartree-Fock, DFT, molecular docking, and molecular dynamics) conducted from the first computational study in 1974 to the present (2022). This work was performed, considering the following groups: (a) molecular properties of AFB (structural, energy, solvent effects, ground and the excited state, atomic charges, among others); (b) theoretical investigations of AFB (degradation, quantification, reactivity, among others); (c) molecular interactions with inorganic compounds (Ag, Zn, and Mg); (d) molecular interactions with environmentally compounds (clays); and (e) molecular interactions with biological compounds (DNA, enzymes, cyclodextrins, glucans, among others). Accordingly, in this work, we provide to the stakeholder the knowledge of toxicity of types of AFB-derivatives, the structure-activity relationships manifested by the bonds between AFB and DNA or proteins, and the types of strategies that have been employed to quantify, detect, and eliminate the AFB molecule.
黄曲霉毒素 B（AFB）在黄曲霉毒素中表现出最强的致突变和致癌活性。因此，国际癌症研究机构将 AFB 确认为人类 1 类致癌物。因此，确定其在不同化学体系中的性质和行为至关重要。可以使用计算化学来探索 AFB 的化学性质，这已被用于补充实验研究。本综述包括从 1974 年的第一项计算研究到现在（2022 年）进行的计算研究（半经验、哈特ree-Fock、DFT、分子对接和分子动力学）。这项工作是考虑到以下几个方面进行的：（a）AFB 的分子性质（结构、能量、溶剂效应、基态和激发态、原子电荷等）；（b）AFB 的理论研究（降解、定量、反应性等）；（c）与无机化合物（Ag、Zn 和 Mg）的分子相互作用；（d）与环境化合物（粘土）的分子相互作用；以及（e）与生物化合物（DNA、酶、环糊精、葡聚糖等）的分子相互作用。因此，在这项工作中，我们为利益相关者提供了有关 AFB 衍生物毒性的知识、AFB 与 DNA 或蛋白质之间的键所表现出的结构-活性关系，以及已采用的定量、检测和消除 AFB 分子的策略类型。
