DFT Study, Molecular Docking, and Dynamics Simulation of Hydrazone-Based Compound

The present study investigates non-covalent interactions of a hydrazine-imino-oxo hybrid Allyl 3‑oxo-2-(2-phenylhydrazone) butanoate (AOPB). The supramolecular assembly of AOPB is stabilized through various intermolecular contacts which are explored Hirshfeld surface analysis. The DFT computations conducted on AOPB provided evidence of its excellent stability, as manifested through the optimized molecular structure, the energy gap between the highest molecular orbital and lowest molecular orbital, as well as the interactions between molecules. The NBO analysis further validated the role of lone pair, bonding, and anti-bonding orbitals in mediating these interactions. DFT calculations inferred that AOPB possesses a high level of stability. These outcomes designate that AOPB is a potential candidate for further advancement as a potent inhibitor of Tyrosyl-DNA phosphodiesterase 1 DNA binding protein. In addition to that structural activity relationship studies are performed and based on that hit target Tyrosyl-DNA phosphodiesterase 1 DNA binding protein is taken for further molecular docking and molecular dynamics analysis.