Bisphenol A (BPA), an infamous xenoestrogen, can cause the inimical environmental and health implications via generation of extremely reactive oxygen species (ROS) and/or by mimicking the endocrine activity. The intention of this study was to understand the concentration range of BPA between 0.02-200 µg mL−1 that may induce DNA damage and cytotoxicity, individually and/or through amelioration by gallic acid (GA) (10–50 µg mL−1) in HepG2 cell line by Comet, Lactate Dehydrogenase (LDH) leakage and MTT assay. The results revealed that BPA was not found genotoxic (0.02–0.2 µg mL−1) and cytotoxic at low dose exposure (0.02 µg mL−1). However, BPA at a concentration of 2-200 µg mL−1, induced significant DNA damage and cytotoxicity (p<0.05) in a dose-relying manner in HepG2 cell line. However, DNA damage and cytotoxicity were inhibited when GA (10–50 g mL-1) and BPA (200 g mL-1) were added together. To investigate the mechanism of toxicity and the binding potential of BPA/BPA-Q to DNA and GA, an in silico molecular docking approach and molecular dynamics simulation were performed. The obtained results revealed strong binding affinity between BPA/BPA-Q with DNA which induces DNA damage.