Discovery of inhibitors of the SARS-CoV-2 S-protein through drug computational drug repurposing

We present here a computational multistep procedure that tries to find compounds from the Selleck FDA approved drugs and the Selleck database of Natural Products able to interact with the S-protein of SARS-CoV-2 and inhibit its interactions with human ACE2. The multistep procedure uses a sieving approach, starting from low cost computational methods that filter out compounds to pass to next, more computationally expense, stages. A standard docking is applied together with a pharmacophore biased one, and protein flexibility is taken into account from a clustering of four 3 μs trajectories. After visual inspection of the final candidates we propose a list of 10 compounds to be essayed experimentally.