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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| Format: | Article |
| Language: | English |
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Elsevier
2021-07-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844021016479 |
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| author | 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 |
| author_facet | 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 |
| author_sort | John A. Agwupuye |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T10:52:38Z |
| format | Article |
| id | doaj.art-fc17b954709d44f1a5963905dce51b72 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-22T10:52:38Z |
| publishDate | 2021-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-fc17b954709d44f1a5963905dce51b722022-12-21T18:28:43ZengElsevierHeliyon2405-84402021-07-0177e07544Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptorJohn A. Agwupuye0Peter A. Neji1Hitler Louis2Joseph O. Odey3Tomsmith O. Unimuke4Emmanuel A. Bisiong5Ededet A. Eno6Patrick M. Utsu7Tabe N. Ntui8Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria; Computational Quantum Chemistry Research Group, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria; Corresponding author.Department of Chemistry, Faculty of Sciences, Cross River University of Technology, Calabar, NigeriaDepartment of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria; Computational Quantum Chemistry Research Group, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria; Corresponding author.Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, NigeriaDepartment of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, NigeriaDepartment of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, NigeriaDepartment of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, NigeriaDepartment of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, NigeriaDepartment of Chemistry, Faculty of Sciences, Cross River University of Technology, Calabar, NigeriaThe 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.http://www.sciencedirect.com/science/article/pii/S2405844021016479MycotoxinsDFTStructuralNBOMolecular dockingSimulation |
| spellingShingle | 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 Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor Heliyon Mycotoxins DFT Structural NBO Molecular docking Simulation |
| title | Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor |
| title_full | Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor |
| title_fullStr | Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor |
| title_full_unstemmed | Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor |
| title_short | Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor |
| title_sort | investigation on electronic structure vibrational spectra nbo analysis and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild type androgen receptor |
| topic | Mycotoxins DFT Structural NBO Molecular docking Simulation |
| url | http://www.sciencedirect.com/science/article/pii/S2405844021016479 |
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