ArticleBiodegradation2026
In silico evaluation of protocatechuate 4,5-dioxygenase for environmental detoxification of persistent organic pollutants.
Article in Biodegradation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
8 authors.
Funding
Abstract
Among the persistent environmental pollutants with well-established toxic, mutagenic, and carcinogenic properties are Phenolic compounds and polycyclic aromatic hydrocarbons (PAHs). This study applied an in-silico framework to evaluate the predicted binding affinity of Sphingomonas paucimobilis protocatechuate 4,5-dioxygenase (LigAB; PDB ID: 1BOU) against selected phenolic derivatives and polycyclic aromatic hydrocarbons. Functional annotation via QuickGO confirmed its oxidoreductase and dioxygenase roles in aromatic ring cleavage. Binding site prediction using PrankWeb identified nine putative catalytic pockets. Nineteen environmentally relevant pollutants were retrieved from PubChem and subjected to molecular docking with LigAB using PyRx. Among them, dibenzo[a,h]anthracene (- 8.8 kcal/mol), benzo[a]pyrene (- 8.2 kcal/mol), and chrysene (- 7.7 kcal/mol) exhibited the strongest affinities, stabilized by π-π stacking, π-alkyl, and hydrogen bonding interactions as revealed by Discovery Studio. Toxicity profiling through ProTox 3.0 indicated moderate acute toxicity (LD
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