Analytics of Dehalogenases: Structural, Functional, and In Silico Perspectives

Abstract

Halogenated organic compounds are widely recognized as persistent environmental pollutants that arise from industrial, agricultural, pharmaceutical, and medical sources. Their chemical stability and toxicity make them resistant to natural degradation, creating serious risks not only to ecosystems but also to human health. Dehalogenases a diverse group of enzymes, catalyse the cleavage of carbon halogen bonds and play a crucial role in the detoxification and breakdown of these compounds. Beyond their ecological relevance, dehalogenases are gaining importance in biomedical and healthcare contexts, such as in drug metabolism, detoxification of halogenated pharmaceuticals and the design of novel biocatalysts for therapeutic applications. This review highlights the major classes of hydrolytic, reductive, and oxidative dehalogenases and provides mechanistic insights into their catalytic strategies. Emphasis is placed on traditional characterization methods, such as enzyme assays, spectroscopy, chromatography, and crystallography, along with the increasing use of in silico tools, including sequence analysis, structural modeling, molecular docking, and molecular dynamics simulations, to predict enzyme behavior and guide protein engineering. The ecological importance of dehalogenases in biodegradation, organohalide respiration, and pollutant cycling is also discussed, alongside their emerging roles in precision medicine, enzyme-based diagnostics, and synthetic biology. In addition, the role of genomics and metagenomics has been explored as a means to uncover novel dehalogenase genes, monitor their roles in bioremediation, and identify medically relevant variants.

In this review, we have explored how combinations of experimental methods with computational approaches have deepened our understanding of dehalogenases. By bridging biochemical evidence with modern bioinformatics and healthcare applications, this review highlights the promise of dehalogenases not only as effective agents for environmental detoxification but also as valuable tools in biotechnology, drug discovery, and therapeutic interventions.