Computational Studies of Aflatoxin B₁ (AFB₁): A Review

Aflatoxin B-1 (AFB(1)) exhibits the most potent mutagenic and carcinogenic activity among aflatoxins. For this reason, AFB(1) 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(1) 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(1) (structural, energy, solvent effects, ground and the excited state, atomic charges, among others); (b) theoretical investigations of AFB(1) (degradation, quantification, reactivity, among others); (c) molecular interactions with inorganic compounds (Ag+, Zn2+, and Mg2+); (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(1)-derivatives, the structure-activity relationships manifested by the bonds between AFB(1) and DNA or proteins, and the types of strategies that have been employed to quantify, detect, and eliminate the AFB(1) molecule.