Using Molecular Docking Develops Plant-Bioactive Compounds as Fungicides Against Tox-A Protein in Wheat Tan Spot Disease

Fareed Ullah; Salman khan; Ijaz Naeem; Shah Fahad; Noreen Nawaz; Khalil Ur Rahman

Author(s)

Fareed Ullah Department of Biotechnology, University of Swabi, Swabi 23562, Pakistan

Salman khan Department of Biotechnology, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan

Ijaz Naeem Department of Biotechnology, University of Swabi, Swabi 23562, Pakistan

Shah Fahad Department of Biotechnology, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan

Noreen Nawaz Department of Biotechnology, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan

Khalil Ur Rahman Department of Biotechnology, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan

Abstract

Tan spot is a foliar disease of wheat caused by a fungus Pyrenophora triticirepentis (Ptr) which produce Tox-A protein, results in major yield losses worldwide. Pyrenophora tritici-repentis acquire gene known as Tox-A through horizontal gene transfer from Stagonospora nodorum that code for toxins known as PTRTox-A or PTR necrosis Tox-A. Molecular docking of different bioactive compound, lycopene, zeaxanthin, lutein and vincristine with Tox-A was performed using Patchdock server. The study revealed that various bioactive compounds purified from various medicinal plants were effective against Tox-A protein. Based on Geometric shape complementarity score of first compounds (6560, 6100, 5856, 4748) of each complex, lycopene interacted best with Tox-A protein followed by zeaxanthin, lutein and vincristine. High interactability of lycopene with Tox-A protein of PTR is because of high Geometric shape complementarity (GSC) score, large Interface area (IA) and larger size of Lycopene-Tox-A complex. LEU 161, CYS 160 and PHE 147 are found in the entire three complex (Lycopene-Tox-A, Zeaxanthin-Tox-A and Lutein Tox-A complex). CYS 160 is found in Zeaxanthin-Tox-A and Lutein-Tox-A complex and is involve in Alkyl interaction while in Lycopene-Tox-A complex it involves in Vander Waal interaction. Pi-cation interaction is only limited to Vincristine-Tox-A complex and does not find in any other complex. All the bioactive compounds were screened in order of lycopene>zeaxanthin>lutein>vincristine, based on their interaction with Tox-A protein of Pyrenophora tritici-repentis.

Publication Details

Page(s) 50-62

DOI DOI not available

Published Journal: The Sciencetech, Volume: 5, Issue: 2, Year: 2024

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Keywords

Necrosis, Amino acids, bioactive compounds, Tox-A Protein, molecular docking

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