New Dual Inhibitors of SARS-CoV-2 Based on Metal Complexes with Schiff-Base 4-Chloro-3-Methyl Phenyl Hydrazine: Synthesis, DFT, Antibacterial Properties and Molecular Docking Studies

This paper explores a dual inhibition of main protease (Mpro) and nonstructural protein 10/nonstructural 16 (NSP16) methyltransferase complex as the key targets for COVID-19 therapy. These are based on new Schiff-base ligand that was obtained from condensation (4-chloro-3-methyl phenyl) hydrazine with 2-pyridine-carboxaldehyde its novel metal complexes. include Ni(II), Pd(II), Pt(II), Zn(II), Hg(II). The newly synthesized compounds have been characterized using FT-IR, 1H NMR, 13C elemental analysis. results suggested is coordinated bidentate through nitrogen atoms azomethine group pyridyl ring. In addition, biological activity prepared complexes examined against Pseudomonas aeruginosa Staphylococcus aureus, showed Zn(II) has highest compared other compounds. active sites were found by looking at molecular electrostatic potential (MEP) maps above ligands compound Ni(II) Mpro NSP10/ NSP16 investigated docking approach. They excellent binding energies ranging −5.9 to −7.2 kcal/mol −5.8 NSP16, respectively. All conformers docked site receptor, showing affinity 100%. According our knowledge, this first report these inhibitors SARS-CoV-2.