Journal article
Antiviral Peptides as Promising Therapeutics against SARS-CoV-2
SM Chowdhury, SA Talukder, AM Khan, N Afrin, MA Ali, R Islam, R Parves, A Al Mamun, MA Sufian, MN Hossain, MA Hossain, MA Halim
Journal of Physical Chemistry B | AMER CHEMICAL SOC | Published : 2020
Abstract
Over 50 peptides, which were known to inhibit SARS-CoV-1, were computationally screened against the receptor-binding domain (RBD) of the spike protein of SARS-CoV-2. Based on the binding affinity and interaction, 15 peptides were selected, which showed higher affinity compared to the α-helix of the human ACE2 receptor. Molecular dynamics simulation demonstrated that two peptides, S2P25 and S2P26, were the most promising candidates, which could potentially block the entry of SARS-CoV-2. Tyr489 and Tyr505 residues present in the "finger-like"projections of the RBD were found to be critical for peptide interaction. Hydrogen bonding and hydrophobic interactions played important roles in promptin..
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Funding Acknowledgements
We are grateful to our donors who supported to build a computational platform (http://grc-bd.org/donate/).The authors like to acknowledge the World Academy of Science (TWAS) to purchase the high-performance computer for performing MD simulation.