Abstract
Mononuclear chelates of Cr(III), Mn(II), Fe(III), Ni(II), Cu(II), Zn(II) and Cd(II) resulted from new tridentate Schiff base ligand, 4‐((1‐(5‐acetyl‐2,4‐dihydroxyphenyl)ethylidene)amino)‐1,5‐dimethyl‐2‐phenyl‐1H‐pyrazol‐3(2H)‐one, were synthesized. Metal to ligand ratio was found to be1 : 1, which was revealed via elemental analysis and characterized via various spectroscopic tools. IR has point out that the coordination of the ligand towards the metal ions was carried out via NOO donor atoms. UV‐Vis, 1H NMR spectral data, molar conductivity measurements, BET surface area, melting points and theoretically through density function theory were used such as characterizing techniques in supporting further interpretation of the complexes structures. The complexes were octahedral except Cu(II) and Ni(II) complexes were tetrahedral as suggested from the magnetic moment measurement. The complexes were found to have surface area, pore volume and particle radius of 23–176 m2 g−1, 0.02‐0.33 cc/g and 8.71‐4.32 nm, respectively, as pointed out from BET measurement. Schiff base ligand and metal complexes were tested in vitro to estimate their antimicrobial activity opposed to Gram‐negative and Gram‐positive bacterial and fungal organisms. MOE 2008 was used headed for screen potential drugs with molecular docking by the protein sites of new coronavirus and the study was constructed to molecular docking without validation through MD simulations.
Highlights
Schiff base is identified in the name of Hugo Schiff, who initially reported the reversible acid-catalyzed condensation reaction involving primary amine plus carbonyl compounds [1]
Transition metal complexes of Schiff base ligands bearing “N” and “O” donor atoms are extremely focal as a result of their biological properties, for instance antibacterial, anticonvulsant, antifungal, antiinflammatory, antioxidant, antitubercular, analgesic and anthelmintic [2]
The melting points are sharp representing the purity of the preparation Schiff base
Summary
Schiff base is identified in the name of Hugo Schiff, who initially reported the reversible acid-catalyzed condensation reaction involving primary amine plus carbonyl compounds [1]. The chemistry of metal complexes as a result of Schiff base ligands containing nitrogen and oxygen such as donor atoms has sustained to attract the interest of researchers. One of the most important areas of research on the Schiff base metal complexes is their biological activity with the major purpose being the discovery of harmless and helpful therapeutic agents used for the treatment of bacterial infections and cancers. 2019-nCoV has a broad range of infection of mammals, plus humans. This characteristic of transmission leads to the probability of transmission from animals to people. The 2019-nCoV, identified as strict acute respiratory syndrome coronavirus (SARS-CoV-2) is vastly transmittable and could lead to mild to severe respiratory tract infections. The possible binding of the prepared compounds with crystal structure of the SARS-CoV-2 (COVID19) major protease in complex with inhibitor UAW247 (PDB ID: 6XBH) was demonstrated
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