Newly synthesized based Schiff of phenylferrocene: Molecular and crystal structures, Density Functional Theory calculations, Hirshfeld surface analyses, and improved molecular docking data

•A series of based Schiff derived from phenylferrocene (3a-3j) were synthesized.•DFT and molecular docking studies were also conducted for the active compounds.•Studies were conducted on FabX with a novel based Schiff of phenylferrocene derivatives.•Hirshfeld surface analysis was employed to examine intermolecular interactions.•Theoretical calculations were performed, including structure optimization, molecular orbital energy calculations, and electronic spectra simulations. In three steps, ferrocene-derived Schiff bases were synthesized, beginning with an arylation reaction, followed by a reduction reaction. The last step describes a condensation reaction between 4-ferrocenylaniline 2a and various aromatic aldehydes in ethanol under reflux. Several techniques were used to determine the structures of the prepared compounds, including 1HNMR , 13CNMR , FTIR, UV/Vis and single crystal X-ray diffraction for compounds 3a, 3f, and 3j. Hirshfeld surface analysis measurements were also performed to measure the interaction energies between molecules. Moreover, the geometric structure of the selected compound (3a, 3f, and 3j) was optimized using a computational analysis involving density functional theory (DFT) calculations based on B3LYP/6–31 G (d, p). Strong binding affinities were observed via both hydrophobic and H-bond interactions with pertinent molecules when molecular docking investigations were conducted on the target crystal structure, the FabX (7e1q). The maximum binding energy is found in the 3d, at -7.99 kcal/mol. Therefore, it is feasible that this structure will work well as a potential lead structure for the synthesis and design of stronger inhibitors that can be used in conjunction with anti-corrosive drugs to treat gastric cancer. Interactions 2D molecular docked, HOMO, LUMO, ESP and Crystal structures for the newly synthesized ferrocene 3a-3j. [Display omitted]