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

Authors : Şerife Gökçe ÇALIŞKAN, Onur GENÇ, Fatma EROL, Nursabah SARIKAVAKLI

Pages : 299-313

Doi:10.54287/gujsa.1160449

View : 60 | Download : 11

Publication Date : 2022-09-30

Article Type : Research Paper

Abstract :Molecular docking process was performed to investigate the interactions between the synthesized compounds and human epidermal growth factor protein kinase domain EGFR insert ignore into journalissuearticles values(PDB ID:1M17); and cyclin-dependent kinase-2 CDK2 insert ignore into journalissuearticles values(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, [Cuinsert ignore into journalissuearticles values(L1H);2] and [Cuinsert ignore into journalissuearticles values(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, [Cuinsert ignore into journalissuearticles values(L2H);2] complex had a high binding energy value against EGFR. [Niinsert ignore into journalissuearticles values(L2H);2] and [Cuinsert ignore into journalissuearticles values(L2H);2] complexes with EGFR had the highest LE and FQ values and these were found to be in the recommended range. Furthermore, [Cuinsert ignore into journalissuearticles values(L3H);2] had an acceptable FQ value however its LE value was out of range. Besides, [Cuinsert ignore into journalissuearticles values(L2H);2] had a potent and sufficient electrophile ability insert ignore into journalissuearticles values(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.
Keywords : vic dioxim, Hydrazones, Molecular Docking, HOMO LUMO, Bioactivity

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