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Drug repurposing of FDA-approved anti-viral drugs via computational screening against novel 6M03 SARS-COVID-19

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Irish Journal of Medical Science (1971 -) Aims and scope Submit manuscript

Abstract

Objective

The COVID-19 pandemic has been recognized as severe acute respiratory syndrome, one of the worst and disastrous infectious diseases in human history. Until now, there is no cure to this contagious infection although some multinational pharmaceutical companies have synthesized the vaccines and injecting them into humans, but a drug treatment regimen is yet to come.

Aim

Among the multiple areas of SARS-CoV-2 that can be targeted, protease protein has significant values due to its essential role in viral replication and life. The repurposing of FDA-approved drugs for the treatment of COVID-19 has been a critical strategy during the pandemic due to the urgency of effective therapies. The novelty in this work refers to the innovative use of existing drugs with greater safety, speed, cost-effectiveness, broad availability, and diversity in the mechanism of action that have been approved and developed for other medical conditions.

Methods

In this research work, we have engaged drug reprofiling or drug repurposing to recognize possible inhibitors of protease protein 6M03 in an instantaneous approach through computational docking studies.

Results

We screened 16 FDA-approved anti-viral drugs that were known for different viral infections to be tested against this contagious novel strain. Through these reprofiling studies, we come up with 5 drugs, namely, Delavirdine, Fosamprenavir, Imiquimod, Stavudine, and Zanamivir, showing excellent results with the negative binding energies in Kcal/mol as − 8.5, − 7.0, − 6.8, − 6.8, and − 6.6, respectively, in the best binding posture. In silico studies allowed us to demonstrate the potential role of these drugs against COVID-19.

Conclusion

In our study, we also observed the nucleotide sequence of protease protein consisting of 316 amino acid residues and the influence of these pronouncing drugs over these sequences. The outcome of this research work provides researchers with a track record for carrying out further investigational procedures by applying docking simulations and in vitro and in vivo experimentation with these reprofile drugs so that a better drug can be formulated against coronavirus.

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Data availability

The data associated with this work is included in the text of this article.

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Acknowledgements

We are thankful to Princess Nourah bint Abdularahman University Researchers Supporting Project number (PNURSP2023R47), Princess Nourah bint Abdularahman University, Riyadh, Saudi Arabia.

Funding

Princess Nourah bint Abdularahman University Researchers Supporting Project number (PNURSP2023R47), Princess Nourah bint Abdularahman University, Riyadh, Saudi Arabia

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Authors and Affiliations

  1. Riphah Institute of Pharmaceutical Sciences, Riphah International University, Lahore Campus, Lahore, 54000, Pakistan

    Wajeeha Waseem

  2. Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Riphah International University, Islamabad, 44000, Pakistan

    Rehman Zafar

  3. Department of Pharmacy, Bacha Khan University Charsadda, Charsadda, 24420, KP, Pakistan

    Muhammad Saeed Jan & Humayoon Khattak

  4. Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84427, 11671, Riyadh, Saudi Arabia

    Taghrid S. Alomar & Najla Almasoud

  5. Department of Chemistry, University of Swabi, Swabi, 23430, Anbar, Pakistan

    Abdur Rauf

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  1. Wajeeha Waseem
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  2. Rehman Zafar
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  4. Taghrid S. Alomar
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Contributions

WW, RZ, and MSJ carried out the computational studies. TSA, NA, and AR involved in data collection, analysis, and editing of text. HK involved in analysis and helped in the drafting of research papers. MSJ and AR performed the refinement of the manuscript to be prepared for publication.

Corresponding authors

Correspondence to Muhammad Saeed Jan, Taghrid S. Alomar or Abdur Rauf.

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Waseem, W., Zafar, R., Jan, M.S. et al. Drug repurposing of FDA-approved anti-viral drugs via computational screening against novel 6M03 SARS-COVID-19. Ir J Med Sci 193, 73–83 (2024). https://doi.org/10.1007/s11845-023-03473-9

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  • DOI: https://doi.org/10.1007/s11845-023-03473-9

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