Synthesis, spectroscopic characterization, crystallographic studies, Hirshfeld surface analysis, DFT, and molecular docking studies of (4-phenylthiazol-2-yl)(thiophen-2-yl)methanone

In the present research article, we have synthesized a novel (4-phenylthiazol-2-yl)(thiophen-2-yl)methanone molecule. The structure of this compound was confirmed using 1H and 13C NMR spectroscopic techniques. Additionally, the crystal structure was determined through single crystal X-ray diffraction, revealing stabilization by various intra and intermolecular interactions, along with it & sdot;& sdot;& sdot;it interaction. These interactions lead to the formation of R_2<^>2(4) S(6) and S(5) synthons, which play a crucial role in enhancing the stability of the crystal structure. Moreover, the interactions were verified using Hershfield surface analysis and 2D fingerprint plot evaluations. Energy framework analysis was employed to determine the extent to which the interactions existed and the 3D arrangement of the packing economy within the crystal. The outcomes showed that dispersion energy is higher than repulsion and coulomb energies in the crystal structures' interaction energies and chemical pairs. The electronic properties, such as MEP and HOMO-LUMO energy levels have been investigated using DFT. A substantial HOMO-LUMO energy gap of 3.760 eV suggests that the synthesized molecule exhibits high kinetic stability. Also, molecular docking studies were conducted on the target protein (PDB ID: 3S7S) to explore the binding modes and interactions between the proteins and the ligand.