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 urgent need to control the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) pandemic. The viral entry into human cell depends on the attachment of spike (S) protein to human cell receptor angiotensin-converting enzyme 2 (ACE2). We have designed a peptide inhibitor (ΔABP- α2) targeting the receptor binding domain (RBD) of S protein using in silico approach. Docking studies and computed affinities suggest peptide inhibitor binds at the RBD with 10-fold higher affinity than hACE2. MD simulation confirm the stable binding of inhibitor to hACE2. Immunoinformatic studies non-immunogenic nature of peptide. Thus, the proposed peptide could serve potential therapeutics for viral infection.