Molecular designing, crystal structure determination and in silico screening of copper(II) complexes bearing 8-hydroxyquinoline derivatives as anti-COVID-19

Abstract

The pandemic by COVID-19 is hampering everything on the earth including physical and mental health, daily life and global economy. At the moment, there are no defined drugs, while few vaccines are available in the market to combat SARS-CoV-2. Various molecules, mainly organic, designed and tested for the virus but they are unable to preformed accordingly. In this work we designed two copper complexes from the ligands analogues with chloroquine and hydroxychloroquine. We have synthesized and characterized them with the help of multiple spectroscopy and X-ray crystallography. The complexes are screened through in silico method with the chloroquine and hydroxychloroquine and found the target protein and mechanism of action of these organic molecules as well as complexes. The results indicate that the balanced hydrophobic and polar groups in the complexes favor their binding in the active site of the viral ADP-ribose-1 monophosphatase enzyme over the parent organic molecules.