Docking of Drugs-Protein for COVID-19 and Prediction of pKa Using Quantum Calculations

Abstract

For the computations of the compounds, the Gaussian 03 software has been applied utilizing (AM1), (HF), and density functional theory (DFT). Four medications have been theoretically assessed to anticipate the pKa values based on the calculations of HOMO, LUMO, DG, DH, and DS parameters. The prediction of the protein-drugs has been carried out using the docking studies. The docking simulations for the drugs with the receptor and parameterization were carried out using the molecular operating environment (MOE) software program. Theoretically, four medications were docked with the COVID-19 protein on a receptor (PDB ID: 6wtt). Four medications have been looked into virtually in an effort to find a possible anti-COVID molecule. The drugs have been molecularly docked with the covid-19 protein (6wtt).