自然键轨道
密度泛函理论
化学
计算化学
对接(动物)
粘结长度
分子几何学
大黄素
分子
有机化学
兽医学
生物化学
医学
作者
John A. Agwupuye,Peter Amba Neji,Hitler Louis,Joseph O. Odey,Tomsmith O. Unimuke,Emmanuel A. Bisiong,Ededet A. Eno,Patrick M. Utsu,Tabe N. Ntui
出处
期刊:Heliyon
[Elsevier]
日期:2021-07-01
卷期号:7 (7): e07544-e07544
被引量:34
标识
DOI:10.1016/j.heliyon.2021.e07544
摘要
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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