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

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

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...

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Bibliographic Details
Published in:Polycyclic aromatic compounds Vol. 44; no. 6; pp. 3601 - 3632
Main Authors: Abdel-Kader, Nora S., Abdel-Latif, Samir A., El-Ansary, Aida L., Hemeda, Mahmoud A.
Format: Journal Article
Language:English
Published: Philadelphia Taylor & Francis 02-07-2024
Taylor & Francis Ltd
Subjects:
anti-COVID-19
Azo dyes
Benzidine bis azo
Chelates
Chemical compounds
complexes
Copper
Coronaviruses
COVID-19
DFT
Electronic spectra
Energy gap
Infrared spectra
Iron
Ligands
Metal ions
Molecular docking
Molecular orbitals
NBO analysis
Nickel
Nucleocapsids
Polarizability
Proteins
Quantum chemistry
Severe acute respiratory syndrome
Solvation
Spike protein
TD-DFT calculations
Transition metals
Vibrations
Viral diseases
Zinc
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Summary: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.
ISSN:1040-6638
1563-5333
DOI:10.1080/10406638.2023.2237629