Synthesis, molecular modeling, and biomedical applications of oxovanadium(IV) complexes of Schiff bases as a good SARS-CoV-2 inhibitor

Abstract

Oxovanadium(IV) complexes of dibasic symmetrical bis-Schiff bases synthesized from 1,6-hexanediamine and orthohydroxy aldehydes or diketones. Their formation was confirmed with the help of elemental analysis, FTIR, ¹H NMR, UV-visible and mass spectra, magnetic susceptibility, and conductance measurements. Quantum mechanical calculations are indicative to the proposed structures of the complexes. Most of the ligands and complexes have considerable inhibition capacity on mycelia growth against selected pathogenic fungi and bacteria and show good antioxidant property too. Complexes showed good larvicidal activity against the mosquito larvae (Culex quinquefasciatus). Molecular docking of a Schiff base, (BzA-HD-BzAH₂) with SARS-CoV-2 Mpro revealed the best binding affinity with the receptor protein compared to the approved medicine hydroxychloroquine (HCQ) and favipiravir (FVP). The ADMET analysis showed that ligand is non-carcinogenic and less toxic than standards, HCQ or FVP. However, these in silico studies proved BzA-HD-BzAH₂ to be a good candidate for development as a therapeutic drug against SARS-CoV-2.

Keywords:

• Oxovanadium(IV) complexes
• in silico analysis
• antioxidant activity
• SARS-CoV-2 inhibitors
• microbial and larvicidal activity

Disclosure statement

The authors declare that they have no conflict of interest.

Availability of data and material

Data and material are available upon request.