Cyto-genotoxic potential and in silico analysis of emerging contaminants of the Ganges River water.

The Ganges River, vital for drinking water, agriculture, fisheries, and socio-religious practices, is increasingly threatened by contaminants, compromising its ecological and biological integrity. Present study was undertaken to identify contaminants in the river water using chemical profiling integrated with bacterial and plant bioassays, complemented by in silico analysis. GC-MS analysis of hexane and chloroform extracts revealed the presence of pharmaceuticals, phenolic substances, siloxanes, hormone-disrupting agents, and antibiotics, including spironolactone, nalmefene, desmethylverapamil, bisphenol B, aminopterin, and minocycline. Solvent extracts of the Ganges water demonstrated concentration-dependent mutagenicity in Ames Salmonella reversion assay, exceeding more than two-fold spontaneous reversion frequency. Chloroform extracts exhibited significant mutagenic potential with strain TA98 compared to TA100, suggesting prevalence of frameshift mutagens in the test samples. DNA repair-defective Escherichia coli K-12 mutants revealed decline in survival after 6 h of exposure; recA and lexA mutants displayed higher sensitivity compared to wild-type counterparts, confirming DNA-damaging potential of the samples. Allium cepa assay demonstrated suppression of mitotic index from 51.63% to 20.62%, along with increased chromosomal abnormalities from 2.33% to 26.17%. In Vigna radiata seeds, germination and seedling growth were reduced, followed by root tip damage and reduced root cell viability as detected by confocal microscopy. Computational docking analysis and 100-ns molecular dynamics simulations revealed stable binding of selected contaminants to molecular targets involved in nucleotide biosynthesis, DNA replication, topological regulation, and cell division. These findings suggested that the bioactive compounds may induce genetic and cellular damage, contributing to the biological effects associated with contaminant mixtures in river water.