Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

Abstract

The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.