A potential peptide inhibitor of SARS-CoV-2 S and human ACE2 complex

Abstract

The disease COVID-19 has caused heavy socio-economic burden and there is immediate need to control it. The disease is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus. The viral entry into human cell depends on the attachment of spike (S) protein via its receptor binding domain (RBD) to human cell receptor angiotensin-converting enzyme 2 (hACE2). Thus, blocking the virus attachment to hACE2 could serve as potential therapeutics for viral infection. We have designed a peptide inhibitor (ΔABP-α2) targeting the RBD of S protein using in-silico approach. Docking studies and computed affinities suggested that peptide inhibitor binds at the RBD with ∼95-fold higher affinity than hACE2. Molecular dynamics (MD) simulation confirms the stable binding of inhibitor to hACE2. Immunoinformatics studies suggest non-immunogenic and non-toxic nature of peptide. Thus, the proposed peptide could serve as potential blocker for viral attachment.

Communicated by Ramaswamy H. Sarma

Keywords:

• SARS-CoV-2
• COVID-19
• peptide inhibitor
• immunoinformatics
• receptor binding domain
• spike S protein
• angiotensin-converting enzyme 2 (ACE2)

Acknowledgements

We would like to acknowledge the Ramalingaswami Fellowship (BT/RLF/Re-entry/64/2017), Department of Biotechnology, Govt of India (VK). The funders had no role in study design, data collection and analysis, decision to publish or preparation of the manuscript.

Author contribution

Conceived and designed the experiments: VK. Performed the experiments: GJ, SY and VK. Analysed the data: GJ, SY and VK. Contributed to the writing of the manuscript: VK.

Disclosure statement

The authors declare no competing financial interest.

Additional information

Funding

This work was supported by Department of Biotechnology, Ministry of Science and Technology.