Antiviral effect assessment of some venom gland peptides from Iranian yellow scorpion, “Odontobuthus doriae” against SARS-CoV-۲ with the aim of drug development

SARS-CoV-۲ is from enveloped virus family responsible for the COVID-۱۹ pandemic. No efficient drugscurrently available for treatment of infection caused specifically by this virus. Therefore, searching foreffective therapeutic treatments for severe illness caused SARS-CoV-۲ is crucial. Scorpion venoms aresignificant sources of peptides with pharmaceutical potential including antivirals. Although, some studiesdetermined the antiviral effects of some scorpion peptides on the other members of Coronaviridae family,but no anti-SARS-CoV-۲ effects of these peptides have been reported until now. In this study antiviral effectsof three predicted antimicrobial peptides (ODAMP۱, ODAMP۲ and ODAMP۳) from Iranian yellow scorpion“Odontobuthus doriae” were assessed by Computational methods.Methods: ۳D model of selected potent antimicrobial peptides was designed with I-TASSER. The best modelsbased on Z-score and Ramachandran plot were. Themodels were refined by a ۲۰۰ ns Molecular Dynamics(MD) simulation by using Gromacs ۲۰۲۱.۲ software. Refined models were Docked with RBD domain ofSARS-CoV-۲ spike protein by using HADDOCK software. Docking of human ACE۲ peptide with RBDdomain also assessed at the same time. The docked complexes (RBD-peptide and RBD-ACE۲) were refinedagain by a ۱۰۰ ns MD simulation and then analyzed.Result & discussion: the results of ۳D-model designing and models refinement showed one cluster forODAMP۱ and ۲ cluster for each one of the ODAMP۲ and ODAMP۳. The results from molecular dockingbased on HADDOCK Score and Z-score showed that ODAMP۱ peptide has a high affinity for RBD domaincompared to other peptides but the results of molecular dynamics simulation showed ODAMP۲ has a highstability and affinity to the RBD domain of covid-۱۹ spike protein among the three peptides. In fact, thispeptide can be a good candidate for used as a factor to inhibit the RBD domain of Sars-COV۲ virus in inclinical studies with pharmacological purposes.

کلیدواژه ها:

COVID-۱۹ ، Antimicrobial peptide ، Iranian yellow scorpion ، Molecular Dynamics simulation ، Molecular Docking