Probing the chemical interaction space governed by some NSAIDs and Pseudomonas aeruginosa Elastase B
Subject Areas : Biotechnological Journal of Environmental Microbiology
1 - Department of Bioinformatic, Institute of Biochemistry and Biophysics, Tehran University, Tehran, Iran
Keywords: Pseudomonas aeruginosa, Elastase, NSAIDs, docking simulation,
Abstract :
Due to its elastolytic activity, Pseudomonas aeruginosa, a very well-known opportunist gram-negative bacteria, can cause severe tissue damages and tissue hemorrhages. Therefore, blocking its extracellular proteases, such as elastase B can be used as a strategy to confront P. aeruginosa. Non-steroidal anti-inflammatory drugs, also known as NSAIDs, are among the most popular drugs used against microbial infections. Herein, chemical interaction spaces of famous NSAIDs named Ketoprofen, Naproxen, and Ibuprofen have been investigated against bacterial elastase as well as human elastase to determine the affinity and selectivity of these drugs for their receptors. Optimized structures of ligands and receptors were subjected to molecular docking simulations, applying AutoDock Vina plugin available in PyRx software. Docking results as well as non-covalent interaction space analyses revealed suitable binding energies for all NSAIDs/receptor complexes. However, better docking scores as well as richer chemical interaction spaces were observed in case of NSAIDs/bacterial receptor complexes. This can suggest higher affinity and better selectivity of these drugs against bacterial elastase.
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