Synthesis, DFT, molecular docking and optical nonlinear studies of a new phthalimide derivative

[Display omitted] •Synthesis and characterization of novel phthalimide derivative using FT-IR, NMR and Mass spectra.•Phthalimide derivative structure optimization by DFT via B3LYP and 6-31G(d,p) theoretical level.•Nonlinear optical properties of phthalimide derivative are studied.•Phthalimide derivative nonlinear refractive index is calculated. A new phthalimide derivative, 2-(2-methyl-5-nitrophenyl)isoindoline-1,3-dione (H8), is synthesized. Suggested structure of the synthesized phthalimide derivative (H8) is characterized by FTIR, NMR, and mass spectroscopies. The polarizability (α) and hyperpolarizability (β) of compound H8 has been calculated via density functional theory (DFT) with B3LYP and basis set 6-31G(d,p). The compound H8 is considered a candidate material for nonlinear optical (NLO) applications, based on theoretical calculations that show its performance to be comparable to that of urea. A molecular docking study is conducted between the compound H8 (ligand) and the (PDB ID: 3 pp0) receptor, which is associated with proliferation in cancer cells, especially breast cancer. Molecular docking results show that the prepared compound could be a candidate for the inhibition of breast cancer cells. The NLO properties of the compound H8 are studied via the calculation of the nonlinear refractive index (NLRI), n2, under irradiation with (