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

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

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 the...

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Bibliographic Details
Main Authors: John A. Agwupuye, Peter A. Neji, Hitler Louis, Joseph O. Odey, Tomsmith O. Unimuke, Emmanuel A. Bisiong, Ededet A. Eno, Patrick M. Utsu, Tabe N. Ntui
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:Heliyon
Subjects:
Mycotoxins
DFT
Structural
NBO
Molecular docking
Simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844021016479

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http://www.sciencedirect.com/science/article/pii/S2405844021016479

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