Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection

Appell, Michael; Evans, Kervin O.; Compton, David L.; Wang, Lijuan C.; Bosma, Wayne B.

doi:10.1007/s11224-017-1065-1

Cited by 3 publications

(1 citation statement)

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“…The occurrence and toxicity of both the traditionally known mycotoxins; aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) and some emerging mycotoxins; emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), tenuazonic acid (TeA) has been extensively studied [ 1 , 2 , 3 , 4 , 5 ]. Quantum computational studies of mycotoxins provide information on the relationship between structure and properties and are employed in predicting the electronic structure characteristics of these compounds [ 6 , 7 , 8 , 9 , 10 ]. DFT has been used in recent times to study the reactivity of OH groups in emodin, complexation of potassium and ammonium cations with enniatin B [ 11 , 12 ], tautomerism of tenuazonic acid [ 13 ], and in photophysical properties studies of zearalenone [ 14 ].…”

Section: Introductionmentioning

confidence: 99%

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Agwupuye

Neji

Louis

et al. 2021

Heliyon

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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+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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