IN-SILICO TARGETING OF WASTEWATER POLLUTANTS WITH LACCASE ENZYME USING MOLECULAR DOCKING

Abstract

Water resource preservation, environmental preservation, and public health protection all depend on effective wastewater treatment. It aids in preventing water body contamination, upholds ecological harmony, and assures a sustainable water supply for a variety of uses. It is important to remove toxins, pollutants, and other undesirable elements from wastewater as part of the wastewater treatment process. Its objective is to safely transform wastewater such that it can either be released into the environment or recycled for a variety of uses. In recent years, molecular docking has been successfully applied to the research of the biodegradation mechanism for environmental remediation. Although molecular docking has mostly been used in the fields of biology and medicine, it has shown to be a practical and economical way to accurately comprehend how proteins or enzymes interact with their ligands. This article seeks to provide an overview of how molecular docking has been used to investigate how organic contaminants and enzymes interact. The basic understanding of molecular docking, including its theory, available software tools, and key databases, is summarised in the paper's opening paragraphs. For successful docking research, it is essential to comprehend these factors. Following that, the review concentrates on five different categories of pollutants: phenols, BTEX (benzene, toluene, ethylbenzene, and xylenes), nitrile, polycyclic aromatic hydrocarbons (PAHs), and high polymers like lignin and cellulose. Through docking studies, the molecular interactions of these contaminants with enzymes are examined. The report also provides a detailed explanation of several removal procedures employing docking technology. The docking investigations shed light on how contaminants interact with enzymes and travel through the degradation process. Researchers can create better environmental remediation solutions by comprehending these mechanisms. Although molecular docking has some interesting uses in the study of biodegradation, the publication notes that more research is still required to apply the findings to actual environmental settings. It is crucial to verify the findings of docking studies using experimental data and to take into account the numerous environmental variables that could have an impact on the biodegradation process. In conclusion, this research discusses the use of molecular docking to investigate the interaction between organic contaminants and biodegradation enzymes. The fundamentals of molecular docking are covered, as well as the molecular features of various contaminants and removal strategies. Although molecular docking has potential, further study is required to close the gap between theoretical discoveries and practical implementations.