In silico Molecular Docking, ADMET Property, Molecular Dynamic Simulation Evaluation of N,N′-bis(2-Hydroxybenzylidene)-1,2-diaminobenzene and its Metal Complexes against SARS-CoV-2
R. Gandhimathi, S. Anbuselvi · Asian Journal of Chemistry · 2022
In search of potent inhibitors of SARS-CoV-2, well familiar N,N′-bis(2-hydroxybenzylidene)-1,2- diaminobenzene [HBDB]/salophen ligand and its corresponding metal complexes such as [VO(HBDB)], [Mo(O)2(HBDB)], [W(O)2(HBDB)], [Fe(H2O)2(HBDB)], [Pb(H2O)2(HBDB)], [Sn(Cl)2(HBDB)] have been accompanied with standard drug hydroxychloroquine employing CADD tools such as the molecular docking, ADMET toxicity assessment and molecular dynamics of the coronavirus main protease (PDB id: 6LZG) enzyme. The synthesized salophen metal complexes exhibited the greater binding energy than corresponding salophen Schiff base ligand and standard hydroxychloroquine drug. Consequently, salophen metal complexes could serve as potential lead molecules against COVID-19 for further optimization and drug development to combat the virulent SARS-CoV-2 syndrome. The molecular dynamic simulation studies for [Mo(O2)(HBDB)] complex shows an excellent binding free energy about -170.833 Kcal/mol. Subsequently, it is confirmed that salophen metal complexes could serve as potential drugs against COVID-19 for further optimization and drug development to combat the virulent SARS-CoV-2 syndrome.