Molecular Docking and Dynamic Simulation Studies of Cu(II) Metal Complexes with Covid-19 main Protease

Abstract

Although the vaccine against the COVID-19 pandemic has been achieved, therapeutics still have to design to treat the infected patients. Several studies by the scientific communities are involved all over the world to develop a novel therapeutic agent against the COVID-19 virus. This study screened four β-diketone-based Cu(II) complexes against COVID-19 main protease to study their potential as an antiviral drug molecule. A molecular docking study revealed the excellent inhibitory activity of Cu(II) complexes with good binding energy values. Molecular dynamics simulation studies were carried out for 50ns to explore the selectivity profiles, conformational stability, and fluctuations of protein-ligand complexes during the simulation. Using DFT calculation, the highest occupied and lowest unoccupied molecular orbitals, electronic properties, and molecular electrostatic potential were investigated and compared with the docking results.