Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions

Abstract

Novel benzidine bis azo (BBA) complexes with Fe(III), Co(III), Ni(II), Cu(II), and Zn(II) were created and analyzed using a variety of analytical methods. The B3LYP/6-311G(d,p) and LANL2DZ basis sets were used in quantum chemical simulations with the DFT approach to analyze the structures of the BBA and its complexes. The compounds’ strong NLO properties can be easily polarized, as indicated by the narrow HOMO-LUMO energy gap. The polarizability and hyperpolarizabilities of the chelates indicate that they are good candidates for NLO materials. The electronic spectra were computed using the polarizable continuous solvation method PCM, TD-DFT/PCM. Additionally, the infrared spectra obtained were compared to the anticipated harmonic vibrations of the azo dye ligand and its complexes. Utilizing molecular docking and virtual screening technologies, binding energy studies of the bis azo dye ligand and its complexes with the human coronavirus Nl63 nucleocapsid protein (PDB ID: 5epw) and SARS-CoV spike protein (PDB ID: 5wrg) were anticipated. The results demonstrated promising binding. The outcomes demonstrated the efficiency of the ligand and its complexes as COVID-19 and SARS virus inhibitors. Zn was shown to be the only metal that connected to the 5epw-Viral protein.

Keywords:

• Benzidine bis azo
• complexes
• DFT
• NBO analysis
• TD-DFT calculations
• anti-COVID-19

Acknowledgments

The authors are grateful to the Chemistry Department, Faculty of Science, Cairo University for the DFT and molecular docking calculations.

Disclosure statement

No potential conflict of interest was reported by the authors.

Data availability statement

The data that supports the findings of this study are available in the supplementary material of this article.