Molecular Docking, HOMO-LUMO, Quantum Chemical Computation and Bioactivity Analysis of vic-Dioxim Derivatives Bearing Hydrazone Group Ligand and Their NiII and CuII Complexes

Abstract

Molecular docking process was performed to investigate the interactions between the synthesized compounds and human epidermal growth factor protein kinase domain EGFR (PDB ID:1M17) and cyclin-dependent kinase-2 CDK2 (PDB ID:3IG7) proteins. HOMO LUMO orbital energy analysis, quantum chemical calculations were made and the bioactivity parameters of the compounds were evaluated. NiII and CuII complexes of the L1H2 L2H2 and L3H2, ligands showed higher binding affinity to EGFR and CDK2. Especially, [Cu(L1H)2] and [Cu(L2H)2] complexes can be suggested as hit compounds against CDK2 and EGFR, respectively. These were supported by the inhibition constant values which were the lowest when compared to others. L1H2 L2H2 and L3H2, ligands had the lowest binding energy values when compared to metal complexes. Also, [Cu(L2H)2] complex had a high binding energy value against EGFR. [Ni(L2H)2] and [Cu(L2H)2] complexes with EGFR had the highest LE and FQ values and these were found to be in the recommended range. Furthermore, [Cu(L3H)2] had an acceptable FQ value however its LE value was out of range. Besides, [Cu(L2H)2] had a potent and sufficient electrophile ability (acceptor) among other compounds. In conclusion, these compounds may be suitable compounds for further analysis in anti-cancer drug development with low toxic and targeted properties.

Molecular Structure, Geometry Properties, HOMO-LUMO, and MEP Analysis of Acrylic Acid Based on DFT Calculations

“…According to DFT optimization energy profile (Figure 2), relevant optimization steps are colored: black for the initial optimization step, green other optimization steps, and red for the final optimization step. We have the ability to conduct molecular docking studies and investigate sigma-pi interactions [16]. Natural Bonding Orbital (NBO) Analysis examines the molecules' interactions in charge transfer and intermolecular bonding [17].…”