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Molecular interaction of the triazole fungicide propiconazole with homology modelled superoxide dismutase and catalase

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Abstract

To understand the plasmid mediated biodegradation of propiconazole and enzymatic antioxidant activity, the plasmid cured PS-4C strain was utilized against the propiconazole for its dissolution in the liquid medium, further, the molecular docking studies against the Pseudomonas aeruginosa superoxide dismutase (SOD) as well as catalase (CAT) was undertaken. An acridine orange based LD50 concentration of the propiconazole was found at 50 µg ml−1 and hence the plasmid of PS-4C strain was cured at this dose. Homology modeling using Swiss modeler was applied to generate 3D structure of both SOD and CAT. Active sites were predicted using CastP server and molecular docking was performed by AutodockVina program and thereby calculated binding free energy. Ligand docked against the SOD and CAT enzymes was found to bind with strong hydrophobic interaction. Propiconazole showed strong binding affinity with CAT compared to SOD. Thus, propiconazole resistant plasmid degenerated bacterium PS-4C strain can be a potent candidate for the safer remediation of pollutants and the conformation of propiconazole exploits the interactive geometry along with the molecule size sufficient for spanning the two enzymes to which they will bind making it a good starting point for designing library of antioxidants.

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Acknowledgements

The authors are thankful to the Department of Biotechnology (DBT), Ministry of Science and Technology, Government of India, Delhi, for providing the instrumentation (BT/PR/4555/INF/22/126/2010 dated 30-09-2010) and bioinformatics infrastructure facility. Authors also thankful to the UGC-UPE fellowships and Post Graduate Department of Studies in Microbiology and Biotechnology, Karnatak University, Dharwad for providing the laboratory facilities.

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Authors and Affiliations

  1. Department of Microbiology and Biotechnology, Karnatak University, Dharwad, Karnataka, India

    Praveen Satapute & Basappa Kaliwal

  2. Department of Zoology, Karnatak Science College, Dharwad, Karnataka, India

    Rajeshwari D. Sanakal

  3. Department of Biochemistry, School of Applied Sciences, REVA University, Bangalore, 560064, India

    Sikandar I. Mulla

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  1. Praveen Satapute
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  2. Rajeshwari D. Sanakal
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Satapute, P., Sanakal, R.D., Mulla, S.I. et al. Molecular interaction of the triazole fungicide propiconazole with homology modelled superoxide dismutase and catalase. Environmental Sustainability 2, 429–439 (2019). https://doi.org/10.1007/s42398-019-00083-z

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