The emergence of COVID-19 continues to pose severe threats to global public health. The pandemic has infected over 171 million people and claimed more than 3.5 million lives to date. We investigated the binding potential of antiviral cyanobacterial proteins including cyanovirin-N, scytovirin and phycocyanin with fundamental proteins involved in attachment and replication of SARS-CoV-2. Cyanovirin-N displayed the highest binding energy scores (−16.8 ± 0.02 kcal/mol, −12.3 ± 0.03 kcal/mol and −13.4 ± 0.02 kcal/mol, respectively) with the spike protein, the main protease (M pro ) and the papainlike protease (PL pro ) of SARS-CoV-2. Cyanovirin-N was observed to interact with the crucial residues involved in the attachment of the human ACE2 receptor. Analysis of the binding affinities calculated employing the molecular mechanics-Poisson–Boltzmann surface area (MM-PBSA) approach revealed that all forms of energy, except the polar solvation energy, favourably contributed to the interactions of cyanovirin-N with the viral proteins. With particular emphasis on cyanovirin-N, the current work presents evidence for the potential inhibition of SARS-CoV-2 by cyanobacterial proteins, and offers the opportunity for in vitro and in vivo experiments to deploy the cyanobacterial proteins as valuable therapeutics against COVID-19.
【저자키워드】 SARS-CoV-2, molecular docking, molecular dynamics simulations, Spike protein, MPro, cyanobacteria, PLpro, cyanovirin-N, scytovirin, phycocyanin, 【초록키워드】 COVID-19, pandemic, Antiviral, threat, Viral proteins, Proteins, protease, in vitro, Spike protein, binding energy, Replication, Protein, Viral, molecular, cyanovirin-N, phycocyanin, binding, Molecular mechanics, Evidence, Interaction, in vivo experiment, binding affinities, surface area, energy, global public health, residue, attachment, M pro, human ACE2 receptor, offer, replication of SARS-CoV-2, approach, highest, involved, investigated, form, calculated, the spike protein, contributed, the binding affinity, polar, claimed, 【제목키워드】 Dynamics, Simulation, calculation, insight, Free, the Spike,