Journal
HELIYON
Volume 7, Issue 7, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.heliyon.2021.e07544
Keywords
Mycotoxins; DFT; Structural; NBO; Molecular docking; Simulation
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Theoretical studies on various mycotoxins were conducted using quantum density functional theory calculations, with a focus on geometry, frontier molecular orbitals, vibrational analysis, NBO analysis, and molecular docking simulations. Among the mycotoxins, aflatoxin G1 showed the strongest stabilization energy, while Zearalenone exhibited the highest electron affinity and emodin had the best binding pose within the androgen receptor pocket.
The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31 thorn G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted. Interestingly, among the mycotoxins investigated, aflatoxin G1 is seen to give the strongest stabilization energy while Zearalenone shows the highest tendency to accept electron(s) and emodin, an emerging mycotoxin gave the best binding pose within the androgen receptor pocket with a mean binding affinity of -7.40 kcal/mol.
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