Synthesis, characterization, theoretical calculation, DNA binding, molecular docking, anticovid-19 and anticancer chelation studies of some transition metal complexes

Abstract

The globe has recently been consumed by frightening viral pneumonia (COVID-19). The new strain of the virus, called SARS-CoV-2, belongs to the family of coronaviruses, so research is aimed at screening ligands and drugs for multimodal structure-based structure-design and then docking to the main viral protease to examine the active binding sites. The complexes of Cu(II), Ni(II) Zn(II) and Mn(II) with 3-Cyano-6-(p-chlorophenyl) azo-7-hydroxy coumarin (HL) were synthesized and characterized by elemental analyses, IR, UV-Visible, magnetic measurements and thermal analyses. The measurements of molar conductance showed that all the complexes are non-electrolyte. The IR spectra showed that the ligand (HL) acts as a monobasic bidentate ligand by coordinating via the nitrogen atom (-N = N-) and deprotonated -OH group. Analytical data showed that all complexes exhibited a ratio of 1:1 (metal-ligand). The thermal data indicate that some complexes have outside water molecule and some have within the domain of coordination water molecule, and the complexes display identical fragments of thermogravimetric decomposition that are compatible with the proposed structures. Mass spectra were also used to make the large fragments of the ligand and Ni (II) complex, with the main peaks corresponding to molecular weight using quantum chemical equations.

Keywords:

• Azo coumarin
• molecular structure
• molecular docking
• CT-DNA binding
• antitumor
• DNA binding

Disclosure statement

No potential conflict of interest was reported by the author(s).