Pharmaceutical investigation of 2-Amino-4-(2-fluorophenyl)-5,10-dioxo-5,10-dihydro-4H-benzo[g] chromene-3-carbonitrile via computational studies

The atomistic and spectroscopic data of 2-Amino-4-(2-fluorophenyl)-5,10-dioxo-5,10-dihydro-4H-benzo[g] chromene-3-carbonitrilehad beengained from DFT/B3LYP 6-31G(d,p) and 6-311++G(d,p) basis set enumerations. Themolecular geometrywasfullyoptimized, vibrational spectra were logged and potential energy distribution (PED) was allocated based onnormal modes of vibrations. Besides, the molecular electrostatic potential (MEP), HOMO-LUMO, and Mulliken charges wereimplemented. The biotic outcomewas prophesied with the help of molecular docking results.