Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid

•The quinoline derivative was synthesized and FT-IR and FT-Raman spectra were measured.•DFT calculations were performed.•Most reactive sites were identified.•Results of halogen substitution in the calculations of chemical descriptors and HOMO-LUMO gap were calculated.•Molecular docking studies between the title compound and 4PD4 protein were performed.