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Vol. 34 No. 10 (2022): Vol 34 Issue 10, 2022

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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

https://doi.org/10.14233/ajchem.2022.23883
R. Gandhimathi
PG and Research Department of Chemistry, Sri Sarada College for Women (Autonomous), Salem-636016, India ; Department of Chemistry, Chikkaiah Naicker College, Erode-638004, India
S. Anbuselvi
PG and Research Department of Chemistry, Sri Sarada College for Women (Autonomous), Salem-636016, India

Corresponding Author(s) : S. Anbuselvi

selvisarachem80@gmail.com

Asian Journal of Chemistry, Vol. 34 No. 10 (2022): Vol 34 Issue 10, 2022

Abstract

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.

Keywords

SARS-CoV-2 Salophen Schiff base complexes Molecular Docking Molecular dynamic simulation ADMET property
Gandhimathi, R., & Anbuselvi, S. (2022). 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. Asian Journal of Chemistry, 34(10), 2573–2582. https://doi.org/10.14233/ajchem.2022.23883
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