Computational screening of 645 antiviral peptides against the receptor-binding domain of the spike protein in SARS-CoV-2.
Md Minhas Hossain Sakib, Aktiya Anjum Nishat, Mohammad Tarequl Islam, Mohammad Abu Raihan Uddin, Md Shahriar Iqbal, Farhan Fuad Bin Hossen, Mohammad Imran Ahmed, Md Samiul Bashir, Takbir Hossain, Umma Sumia Tohura, Saiful Islam Saif, Nabilah Rahman Jui, Mosharaf Alam, Md Aminul Islam, Md Mehadi Hasan, Md Abu Sufian, Md Ackas Ali, Rajib Islam, Mohammed Akhter Hossain, Mohammad A Halim
Comput Biol Med | Published : 2021
The receptor-binding domain (RBD) of SARS-CoV-2 spike (S) protein plays a vital role in binding and internalization through the alpha-helix (AH) of human angiotensin-converting enzyme 2 (hACE2). Thus, it is a potential target for designing and developing antiviral agents. Inhibition of RBD activity of the S protein may be achieved by blocking RBD interaction with hACE2. In this context, inhibitors with large contact surface area are preferable as they can form a potentially stable complex with RBD of S protein and would not allow RBD to come in contact with hACE2. Peptides represent excellent features as potential anti-RBD agents due to better efficacy, safety, and tolerability in humans com..View full abstract