Identification of lactoferrin-derived peptides as potential inhibitors against the main protease of SARS-CoV-2

COVID-19 is a global health emergency that causes serious concerns. A global effort is underway to identify drugs for the treatment of COVID-19. One possible solution to the present problem is to develop drugs that can inhibit SARS-CoV-2 main protease (M-pro), a coronavirus protein that been considered as one among many drug targets. In this work, lactoferrin from Bos taurus L. was in silico hydrolyzed. The bioactivity, water solubility, and ADMET properties of the generated peptides were predicted using various online tools. The molecular interactions between M-pro and the peptides were studied using molecular docking and molecular dynamic simulation. The results demonstrated that peptide GSRY was predicted to have better physicochemical properties, and the value of '-C DOCKER interaction energy' between peptide GSRY and M-pro was 80.8505 kcal/mol. The interaction between the peptide GSRY and the native ligand N3 co-crystallized with M-pro had overlapped amino acids, i.e., HIS163, G1Y143, GLU166, GLN189 and MET165. Molecular dynamic simulation revealed that M-pro/GSRY complexes were stable. Collectively, the peptide GSRY may be a potential candidate drug against M-pro of SARS-CoV-2.