Investigation of the Structural, Electronic and Biological Properties of (E)-4-(((3-(1H-benzo[d]imidazol-2-yl)phenyl)imino)methyl)benzene-1,3-diol Compound at Theoretical and Molecular Levels
Öz
In this study, the structural, electronic, and biological properties of the Schiff base derivative (E)-4-(((3-(1H-benzo[d]imidazol-2-yl)phenyl)imino)methyl)benzene-1,3-diol (BIMSB) were investigated in detail using theoretical methods. Quantum chemical calculations were performed at the B3LYP/6-31G(d,p) and B3PW91/6-31G(d,p) levels using DFT. The optimized geometry of the molecule was evaluated using electrostatic potential (MEP) maps, and reactive sites were identified. Chemical stability and reactivity analyses were performed by calculating the HOMO-LUMO energy levels and the band gap between them. Intramolecular interactions were investigated using the Natural Bonding Orbital (NBO) method, demonstrating the contribution of hyperconjugative interactions to structural stability. Furthermore, the Mulliken charge distribution was analyzed to identify electrophilic and nucleophilic centers. The molecule's nonlinear optical (NLO) properties were evaluated using dipole moment, polarizability, and hyperpolarizability parameters, demonstrating the potential of BIMSB in NLO applications. Potential biological interactions of the compound with acetylcholinesterase (AChE) enzymes (PDB: 4B84 and 4EY7) were investigated using molecular docking, and it was determined that it exhibited high binding affinities (-8.56 and -8.57 kcal/mol) with both enzymes. Finally, ADMET analyses performed using Admetlab 2.0 revealed that the compound has pharmacokinetics and potential for drug development. All the data obtained indicate that BIMSB is a promising candidate molecule for pharmaceutical and technological applications.
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