Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7)

A series of six novel imidazole anchored azo-imidazole derivatives (L1-L6) have been prepared by the simple condensation reaction of azo-coupled ortho-vaniline precursor with amino functionalised imidazole derivative and the synthesized derivatives (L1-L6) have been characterized by different analytical and spectroscopic techniques. Molecular docking studies were carried out to ascertain the inhibitory action of studied ligands (L1-L6) against the Main Protease (6LU7) of novel coronavirus (COVID-19). The result of the docking of L1-L6 showed a significant inhibitory action against the Main protease (M-pro) of SARS-CoV2 and the binding energy (Delta G) values of the ligands (L1-L6) against the protein 6LU7 have found to be-7.7 Kcal/mole (L1),-7.4 Kcal/mole (L2),-6.7 Kcal/mole (L3),-7.9 Kcal/mole (L4),-8.1 Kcal/mole (L5) and-7.9 Kcal/mole (L6). Pharmacokinetic properties (ADME) of the ligands (L1-L6) have also been studied. (c) 2020 Elsevier B.V. All rights reserved.

Automated summary

This study demonstrated the synthesis and characterization of a series of novel imidazole anchored azo-imidazole derivatives, as well as their inhibitory effects against the Main Protease of SARS-CoV2. The docking studies showed significant binding energy values for the ligands, indicating potential antiviral activity. Pharmacokinetic properties of the ligands were also investigated.