Synthesis, characterization and in-silico estimation of the toxic potential of N-(4-nitrophenyl)methacrylamide

In this study, the structure of the originally synthesized N-(4-nitrophenyl)methacrylamide (4NPMA) monomer has been proven both experimentally and theoretically. The synthesized monomer was chemically characterized by IR, ¹H and ¹³C NMR spectroscopic techniques. The spectroscopic data of the optimized molecule in ground state were calculated using the density functional theory (DFT/B3LYP) and Hartree–Fock (HF) methods. The frontier molecular orbitals (FMOs), Fukui functions, molecular electrostatic potential maps (MEP) of the headline molecule were obtained theoretically. In addition, using VirtualToxLab software, binding affinities were determined with 16 target proteins of 4NPMA molecules and toxic potential was estimated. Kinetics stability of protein-ligand complex was investigated with the help of molecular simulation. The results of this study show that 4NPMA has moderate toxic potential and that this result is compatible with DFT/B3LYP/6-311++G(d,p) from the theoretical calculations. (paper)