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

• Published in: Environmental sustainability Vol. 2; no. 4; pp. 429 - 439
• Main Authors: Satapute, Praveen, Sanakal, Rajeshwari D., Mulla, Sikandar I., Kaliwal, Basappa
• Format: Journal Article
• Language: English
• Published: Lucknow Springer Nature B.V 01-12-2019
• Subjects: Amino acids; Antioxidants; Binding; Biodegradation; Catalase; Conformation; Curing; Cytochrome; Enzymes; Free energy; Fungicides; Genes; Homology; Hydrophobicity; Ligands; Microorganisms; Molecular docking; Molecular interactions; Pesticides; Plasmids; Propiconazole; Superoxide dismutase; Toxicity
• ISSN: 2523-8922; 2523-8922
• DOI: 10.1007/s42398-019-00083-z

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.