Abstract: Paper industry produced significant volumes of liquid wastes termed as ‘effluents’ which is routinely released in the approaching water bodies. In current study, author aimed to assess the effluents present in the basin of Aril River in order to understand the potential threats posed to the population due to activities like irrigation, fishing etc. Additionally, integrated approach of experimental and computational analysis was carried out to devise strategies for the bio-degradation and detoxification of the effluents to safeguard the water bodies and the environment. In this sequence, the effluents and soil samples from five different sites were collected and analyzed for different physico-chemical properties including pH, TDS, Turbidity, EC, BOD, COD, Nitrate, Phosphate, TKN, Alkalinity Chloride, Sodium Potassium, Salinity and Heavy metals every month for a period of two years from the river aril receiving effluent channel of paper industry. Present study puts forward the critical situation of different polluted sites throughout the study period as they exceeded the permissible limits. Rotated component matrix showed the source of Principal component 1&2 is effluent and Principal component 3 is earth crust. In silico analysis regarding the secondary and tertiary structures of proteins concerned, GRAVY score and Motif analysis revealed molecular insights of enzymes ‘in action’ and study indicated that the cupridoxin family of enzymes played important role in molecular transfer reaction which can break the large recalcitrant molecules into simpler less toxic molecules. In silico analysis further revealed that aspartic acid based biochemistry can be crucial for detoxification of pulp and paper industry effluents.