In silico identification of catalytic residues in azobenzene reductase from Bacillus subtilis and its docking studies with azo dyes

Interdisciplinary Sciences, Computational Life Sciences
K RamanathanRao Sethumadhavan

Abstract

Prediction of catalytic residues of an enzyme molecule is of great importance for a range of applications including molecular docking, drug design, structural identification and comparison of binding sites. Over the last decades, many studies have been conducted to identify the enzyme catalytic site. But, the catalytic residues of the azobenzene reductase from bacillus subtilis are still unknown. Investigation shows that under anaerobic conditions, azo dyes can be reduced by this enzyme and other environmental microorganisms to colorless amines, which may be toxic, mutagenic, and carcinogenic to humans and animals. To assess and estimate the toxicity, it is essential to identify the catalytic residues of this enzyme. The computational methods developed that address this issue are few. In this approach, we identify the catalytic residues of azobenzene reductase from bacillus subtilis, which were then analyzed in terms of properties including function, conservation, hydrogen bonding, B-factor, solvent accessibility, and flexibility. The results indicate that, Lys (83) and Tyr (74) play an important role as catalytic site residues in the azobenzene reductase from bacillus subtilis. It is hoped that this information will provide a ...Continue Reading

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Citations

Sep 6, 2012·Drug and Chemical Toxicology·Teresa M Fonovich
Feb 29, 2020·Journal of Medical Virology·Manojit BhattacharyaChiranjib Chakraborty
Aug 18, 2020·Applied and Environmental Microbiology·Luz I Valenzuela-GarcíaMario Pedraza-Reyes

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