Synthesis, Characterization, DFT, In Silico ADME, and Molecular Docking Studies of a Schiff Base Ligand Against Cancer Targets

Tetradentate Schiff base ligand (L) from 2,5-hexanedione and 2-aminophenol has been synthesised. The ligand (L) was characterized by FT-IR, 1H NMR and mass spectrometry. the computational methods such as Density Functional Theory (DFT), molecular docking, and ADME studies have been employed to provide the theoretical assessment of the quantum calculations and biological activity. frontier molecular orbitals, energy gap, bond length and bond angle of optimised geometry of Schiff base (L) were all examined using molecular modeling techniques. The efficacy of Schiff base ligand inhibition against the estrogen receptor (3ERT) and CDK2 (3QTR) was predicted using a molecular docking analysis. Additionally, an in-silico ADME analysis was conducted to assess the pharmacokinetic properties of the Schiff base ligand.