Synthesis, characterization, crystal structure, hirshfeld surface analysis and DFT calculations of N-(pyridin-2-ylmethyl)furan-2-carboxamide and its molecular docking

The crystal structure of N-(pyridin-2-ylmethyl)furan-2-carboxamide was elucidated by single crystal X-ray diffraction and characterized by NMR, FT-IR, UV–Vis spectroscopic techniques. In this molecule, the dihedral angle between furan and pyridine rings is 73.52(14)°. The compound crystallized in an orthorhombic lattice with a space group of Pca21 [a = 9.677(5), b = 10.674(5), and c = 9.087(4)Å]. The Hirshfeld surface analysis (HSA) for determining the N–H···O intermolecular hydrogen bonding interactions, generated the chain shaped 3D network structure and associated fingerprint plot calculations gave the contribution ratios for C–H, H–H, O–H, and N–H contacts, indicating a higher propensity for H–H interactions to form the crystal. The energies of frontier molecular orbitals (FMO) were computed to make clear knowledge about the global reactivity and charge transfer property of the compound by density functional theory (DFT). Also, to get the charge distribution details, the molecular electrostatic potential (MEP) of the compound was measured. The molecular docking study was carried out to understand the binding of the compounds toward the molecular targets c-Jun N-terminal kinase 3, PMI2, and CDC7 kinase.