SARS-CoV-2 and Angiotensin-Converting Enzyme-2 Receptor Interaction Blocker– an In-Silico Approach: In-Silico Analysis of SARS-CoV-2 and ACE-2 Receptor Interaction Blockers

Zoha Khan; Muhammad Suleman; Hamna Tariq; Mehvish Mumtaz; Hafiz Muhammad Husnain  Azam; Nazim Hussain; Hadia Sarfraz; Zulqarnain Baqar; Haris Munir; Moeen Zulfiqar

doi:10.54393/pjhs.v5i03.1340

Authors

Zoha Khan School of Biochemistry and Biotechnology (SBB), University of Punjab, Quaid-e-Azam Campus, Lahore, Pakistan
Muhammad Suleman School of Biological Sciences (SBS), University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan
Hamna Tariq Department of Molecular Biology, University of Okara, Renala Khurd, Pakistan
Mehvish Mumtaz Department of Molecular Biology, University of Okara, Renala Khurd, Pakistan
Hafiz Muhammad Husnain Azam National Institute for Biotechnology and Genetic Engineering, NIBGE, Faisalabad, Pakistan
Nazim Hussain Centre for Applied Molecular Biology (CAMB), University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan
Hadia Sarfraz Department of Molecular Biology, University of Okara, Renala Khurd, Pakistan
Zulqarnain Baqar Department of Infectious Diseases and Public Health, Jockey Club College of Veterinary Medicine and Life Sciences, City University of Hong Kong, Kowloon, Hong Kong SAR, China
Haris Munir Department of Molecular Biology, University of Okara, Renala Khurd, Pakistan
Moeen Zulfiqar Department of Molecular Biology, University of Okara, Renala Khurd, Pakistan

DOI:

https://doi.org/10.54393/pjhs.v5i03.1340

Keywords:

Severe Acute Respiratory Syndrome, Furin and Transmembrane Serine Protease 2, Angiotensin-Converting Enzyme, Protease Inhibitor, Spike Protein

Abstract

The global COVID-19 pandemic, instigated by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), has led to substantial morbidity and mortality on a worldwide scale. While COVID-19 vaccines offer hope, the emergence of mutated viral strains necessitates the development of FDA-approved drugs to address future outbreaks. Objective: To examine prospective antiviral medications through an analysis of the interaction between the spike protein of SARS-CoV-2 and Angiotensin-converting enzyme-2 (ACE-2) receptors, which play a pivotal role in facilitating viral entry into host cells. Methods: Molecular docking was employed to assess the binding affinities of various protease inhibitors with ACE-2 receptors. Natural proteases, including Furin and Transmembrane serine protease 2 (TMPRSS2), cleave viral spike proteins into S1 and S2 subunits, facilitating fusion with ACE-2 receptors. We assessed the binding energies of Indinavir, Nafamostat, Fosamprenavir, Lopinavir, and Boceprevir to inhibit this interaction with a sense of optimism for their potential therapeutic applications. Results: Our findings suggest potential treatments for COVID-19, with Indinavir, Nafamostat, Fosamprenavir, Lopinavir, and Boceprevir displaying promising binding energies of -9.6 kcal/mol, -8.4 kcal/mol, -7.7 kcal/mol, and -7.5 kcal/mol, respectively. Conclusions: While promising, further clinical trials are important to potentially evaluate the efficacy and safety of these proposed drugs in combating COVID-19 and its variants.

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