Synthesis, Spectral techniques, X-ray Crystal structure, DFT method, Hirshfeld surface analysis and Molecular docking studies of 1-(furan-2-yl)methyl)-4,5-diphenyl-2-(p-tolyl)-1H-imidazole

One-pot synthesis, NMR, quantum chemical approach, molecular docking studies, drug-likeness and in-silico ADMET prediction of novel 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(furan-2-yl)-4,5-diphenyl-1H-imidazole derivatives

“…The most minimal vitality postures show the most elevated tying proclivity as high vitality creates the temperamental adaptations. The subsequent receptor model was spared to Brookhaven PDB document from the record the 2D and 3D connections are seen in revelation studio 4.5 renditions [ 23 ] .…”

“…While the dihedral angles at H33-C30-O29-C28, N27-C24-C25O29, C2-C25-C23-N27, N26-C24-C28-O29, C36-C37-C38-O50, H47-C45-O49-C39, C41-C40-C39-O49 and H48-C46-O50-C38 are identified at 167.79°, 0.79°, -129.85°, 178.79°, 176.15°, 170.90°, 176.21° and 170.82° respectively. When we compared our theoretical (DFT) values with experimental values of bond lengths O1-C23, N1-C7 and N2-C22 are 1.35Å, 1.32Å and 1.44Å, the bond angles are C23-O1-C26, C7-N1-C8 and C7-N2-C22 are 105.90°, 105.84° and 126.23° and the dihedral angles of N2-C15-C16C17 and O1-C23-C24-C25 are 96.00° and -2.05° respectively were found to be alike [23] . From this observed bond length, bond angle and dihedral angle, the compound (FMDI) have planar geometry.…”

“…Natural bond orbital (NBO) is a special technique to study intramolecular and intermolecular bonding, hybridization, interaction bonding and charge transfer in the molecular structure [23] . The NBO calculation was carried out in the Gaussian 03 package at the DFT/B3LYP level using 6-31G (d,p) as the basis set to recognize numerous second order interactions between occupied orbitals and unoccupied orbitals is shown in Table 1.…”