The corona virus began a worldwide pandemic in the beginning of 2020, infecting over 30 million and killing over 950 thousand people worldwide in the last nine months. Serious efforts to produce vaccines against the virus has led the identification of novel lead molecules that are currently undergoing clinical trials, however, no vaccine has been approved by FDA so far. Repurposing of drugs such as Remdesivir, Favipiravir and others exhibit some therapeutic efficacy against Covid-19. Therefore, development of new effective and specific antiviral agents and strategies are urgently needed to provide alternate therapeutic molecule to treat SARS-CoV-2. Antimicrobial peptides, isolated from living species, are potential broad-spectrum antiviral agents. Scorpion’s venom contains a mixture of peptides and proteins with varied bioactivities and receives a great attention due to their potential application in peptide drug design and development.<br/>In this study, we have selected twelve scorpion venom peptides that have already shown antiviral activity against different viruses. The focus of this study is to identify the binding affinities and interactions of these peptides against the main protease, 3-C like protease (3CLpro), of SARS-CoV-2. The 3CLpro protein received great attention because of its important role in post-translational processing of replicase polyproteins and viral replication. Using computational chemistry, binding affinity and interaction between the protein and the peptide were identified using Patchdock and Firedock. Peptides with highest binding affinity and interaction with the active site residues, His41 and Cys145, were chosen. Among these peptides, AVP1700, AVP1701, AVP1820, AVP2053, and AVP2054 showed the highest binding affinity ranging from -67.16 to -57.94 kcal/mol. All selected peptides interact with the active site amino acids. Various noncovalent interactions such as hydrogen bonding and hydrophobic interactions are detected in peptide–3CLpro complexes. MD simulation was performed for the best peptides. Structural stability and compactness are observed for the peptide–3CLpro complexes.

Scorpion venom peptides against the SARS-CoV-2

ACS Spring Meeting 2021

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