. In particular, the inhibitability highly correlates with the average docking score energy of inhibitory complexes, and drug-protein active interactions. Regarding inhibitory ligands, their polarizability, molecular size, and dispersion coefficient logP are also significant indicators for inhibition potential. The drugs are suggested as valuable resources for selecting potential pharmaceuticals to prevent SARS-CoV-2 invasion into human body given theoretical demonstration of molecular docking simulation. |
