Computational Study of Scorpion Venom (Lychas Mucronatus) Activity as Antimicrobial Peptides (AMPs) to the SARS-CoV-2 Main Protease for the Future Coronavirus Disease (COVID-19) Inhibitors

The 2019 coronavirus pandemic disease (COVID-19) is still declared a global by the World Health Organization (WHO). Therefore, an effort that considered effective in finding therapeutic agents needed to prevent spread of COVID-19 infection. One steps can be chosen utilizing antimicrobial peptides (AMPs) from animal venom targeting specific receptor SARS-CoV-2, namely main protease (Mpro). Through this research, computational approach will conducted predict antiviral activity, including protein-peptide docking using PatchDock algorithm, identify, evaluate, and explore affinity molecular interactions four types (AMPs), such as Mucroporin, Mucroporin-M1, Mucroporin-S1, Mucroporin-S2 derived scorpion (Lychas mucronatus) against (Mpro) SARS-CoV-2. These results were then confirmed interaction dynamics simulations for 50 ns Gromacs 2016 observe stability binding site SARS-CoV-2 Mpro. Based on simulations, it was proven Mucroporin S-1 have good active area Mpro, with ACE score −779.56 kJ/mol. Interestingly, Mucroporin-S1 able maintain its based RMSD, RMSF, MM/PBSA free energy calculations. peptide expected useful further research development new antiviral-based AMPs infectious disease.