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Computational Modeling of ACE2 Inhibitors for Development of Drugs Against Coronaviruses

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In Silico Modeling of Drugs Against Coronaviruses

Part of the book series: Methods in Pharmacology and Toxicology ((MIPT))

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Abstract

Despite the declaration of SARS-CoV-2 infection as a pandemic on March 11, 2020 by the World Health Organization, till date, no effective treatment has been approved to combat the severity of this pandemic. Few antiviral and antimalarial drugs have been used for symptomatic treatment of COVID-19 infection, but none of the treatment strategies has provided promising results against this infection. As the journey of a vaccine is also very long, there is a need to repurpose the already approved drugs against this pandemic. The urge of studying the structural association of human ACE2, an entry receptor of the virus in the human body with the SARS-CoV-2, may lead to the invention of a new promising prophylactic as well as curative treatment options for the COVID-19 pandemic. This chapter covers the importance of human ACE2 receptors in pathophysiology of COVID-19 infection. Finally, the results of various computational studies have been elaborated in this chapter. The role of different classes of already approved drugs which have shown promise against SARS-CoV-2 infection in in silico docking and computational modeling experiments is summarized for their future prospects in the treatment of COVID-19 infection. They were chosen on the basis of their free binding energies and relative ligand scoring scales. Molecular docking tools like molecule operating environment (MOE), Glide, AutoDock Vina, and Swiss dock were used in many in silico experiments. Some of the potential treatment modalities found in literature survey were ACE inhibitors, antibiotics, anti-inflammatory, antineoplastic, phosphodiesterase inhibitors, hydroxychloroquine and chloroquine, and so on, which have been proved to be efficacious treatment options for SARS-CoV-2 infection by computational modeling of human ACE2 receptors.

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Authors and Affiliations

  1. Department of Pharmacology, Post Graduate Institute of Medical Education and Research, PGIMER, Chandigarh, India

    Rupa Joshi, Seema Bansal, Deepti Malik, Rubal Singla, Abhishek Mishra, Ajay Prakash & Bikash Medhi

  2. Department of Biochemistry, All India Institute of Medical Sciences, Bilaspur, Himachal Pradesh, India

    Deepti Malik

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  1. Rupa Joshi
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  2. Seema Bansal
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  3. Deepti Malik
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  5. Abhishek Mishra
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Editors and Affiliations

  1. Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

    Kunal Roy

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Joshi, R. et al. (2021). Computational Modeling of ACE2 Inhibitors for Development of Drugs Against Coronaviruses. In: Roy, K. (eds) In Silico Modeling of Drugs Against Coronaviruses. Methods in Pharmacology and Toxicology. Humana, New York, NY. https://doi.org/10.1007/7653_2020_71

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  • DOI: https://doi.org/10.1007/7653_2020_71

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-1365-8

  • Online ISBN: 978-1-0716-1366-5

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