Identifying covalent spike protein inhibitors to control the infection of SARS-CoV-2 from small molecule databases
Spike protein’s S1 subunit binds to ACE2 enzyme for entry of SARS CoV-2 into human host cells. This could be a potential target to control the infection of SARS CoV-2 virus. Covalent inhibitors are proving to be very efficacious with a good safety profile. Hence, a set of covalent spike protein inhibitors needs to be identified using molecular docking. The molecules must be small synthetic organic molecules. The molecules with good binding or affinity score are to be reported. Additionally, the molecules must be predicted to be non-toxic, non-mutagenic. The selection is further to be supported by bioavailability, ADME properties. Identify top 100 or 25% hits (as per the guideline) from the ZINC and PubChem databases which should be readily available or feasible in synthesis.