The Inhibition of Angiotensin-Converting Enzyme 2 Receptors of SARS-CoV-2 Through Mucroporin Derived from Scorpion Venom
Abstract
The SARS-CoV-2 virus that causes COVID-19 has a spike glycoprotein that can bind to a host cell receptor, angiotensin-converting enzyme 2 (ACE-2). This plays an important role in the entry of viral cells. Therefore, targeting of the ACE- 2 receptor holds promise as a potential target for anti-viral interventions to prevent and inhibit COVID-19. This study aims to focus on in silico studies to screen alternative drugs that can block ACE-2 receptor properties as a receptor for SARS- CoV-2. It is a potential therapeutic target for COVID-19 using the bioactive peptide Mucroporin which is derived from scorpion venom. There were four sequences of Mucroporin peptides modeled using the PEP-FOLD 3.5 server. The protein- peptide-based molecular docking simulations were used to identify and evaluate the actions of Mucroporin against ACE-2 receptors using PatchDock. The best response is then further observed using BIOVIA Discovery Studio 2020. This study revealed that Mucroporin and Mucroporin-S1 gave the best docking scores compared to Mucroporin-M1 and Mucroporin-S2, with the binding free energy values of −943.53 kJ/mol, −162.42 kJ/mol, 867.80 kJ/mol and 43.14 kJ/mol respectively. This study reveals for the first time that Mucroporin and Mucroporin-S1 are functional inhibitors of ACE-2 and as such, that components of scorpion venom can be used as potential inhibitors to the ACE-2 receptor of SARS-CoV-2.
Keywords: SARS-CoV-2; COVID-19; Angiotensin-Converting Enzyme 2 (ACE-2); Mucroporin; In Silico Study
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