Abstract
BPA and its derivatives have been used heavily in the manufacture of epoxy resins and polycarbonate plastics. They are mainly used in food packaging materials, dental sealants and thermal receipts. Human beings are subjected to the exposure of BPA through their diet via consumption of packed food materials. Previous studies have revealed diverse disadvantages of BPA and its halogen derivatives on plants growth and also on human body. Present work is dedicated to the detailed study of interaction between DNA and BPA derivatives through computational tools. Five different BPA derivatives namely BPA, BPAF, BPS, TBBPA and TCBPA were selected as ligands for the study whereas 5 DNA sequences with PDB ID 1BNA, 1DSC, 1RMX, 2ROU and 195D were taken as macromolecular targets. Firstly, geometry optimization of the ligands was performed and then they were subjected to three computational analysis methods, Molecular Docking, Molecular Dynamics and Quantum Mechanical/Molecular Mechanical (QM/MM) respectively. Such investigations would aid in better understanding of the toxic mechanism of BPA and bring about new scientific insights about other Bisphenol A analogues.