Membrane based bioreactors are efficient for wastewater treatment but face major challenge of membrane biofouling. This study investigates the potential of compounds present in vegetable peel extracts for anti-quorum sensing (anti-QS) activity using molecular dynamics simulation. Extraction of phytocompounds from Colocasia esculenta, Raphanus sativus, and Daucus carota peels followed by GC/MS analysis was performed. Invitro antioxidant potential of peel extract was estimated using DPPH free radical scavenging assay, Ferric Reducing Antioxidant Power (FRAP) assay. Phenolic content present in the extract of Colocasia esculenta, Raphanus sativus, Dacus carota was around 3.35 mg GAE/ml, 0.43 mg GAE/ml, 3.308 mg GAE/ml respectively whereas total flavonoid content in Colocasia esculenta, Raphanus sativus and Dacus carota was 3.95 mg QE/ml, 1.77 mg QE/ml, 4.87 mg QE/ml respectively. Forty-six, Forty-five and Fifty-three phytocompounds were identified in Colocasia esculenta, Raphanus sativus and Daucus carota respectively. The methanol extract of Colocasia esculenta, Raphanus sativus, Dacus carota exhibited notable antioxidant potential, with percentage inhibition of 78.8%, 29.2% and 60.89% respectively for DPPH assay, and 74% (CE), 26% (R) and 49% (C) for ferrous reducing power assay. Molecular docking studies revealed the strong binding interaction of MTA/SAH nucleosidase with Stigmasterol (-8kcal/mol) and 3-Benzyl-3-hydroxycholestane-2-carbaldehyde (-8.4 kcal/mol). According to MMPBSA Calculations, Free binding energy of carbaldehyde complex was -92.084 ± 2.375 kJ/mol. 3-Benzyl-3-hydroxycholestane-2-carbaldehyde present in the peel of Raphanus sativus could be a potential inhibitor of MTA/SAH nucleosidase. The results provide insights into the chemical diversity of vegetable peels and their potential as a source of novel anti-QS agents