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Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study

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Abstract

Monkeypox virus (MPXV) core cysteine proteinase (CCP) is one of the major drug targets used to examine the inhibitory action of chemical moieties. In this study, an in silico technique was applied to screen 1395 anti-infective compounds to find out the potential molecules against the MPXV-CCP. The top five hits were selected after screening and processed for exhaustive docking based on the docked score of ≤ −9.5 kcal/mol. Later, the top three hits based on the exhaustive-docking score and interaction profile were selected to perform MD simulations. The overall RMSD suggested that two compounds, SC75741 and ammonium glycyrrhizinate, showed a highly stable complex with a standard deviation of 0.18 and 0.23 nm, respectively. Later, the MM/GBSA binding free energies of complexes showed significant binding strength with ΔGTOTAL from −21.59 to −15 kcal/mol. This report reported the potential inhibitory activity of SC75741 and ammonium glycyrrhizinate against MPXV-CCP by competitively inhibiting the binding of the native substrate.

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Funding

This study is supported via funding from Prince Sattam bin Abdulaziz University project number (PSAU/2024/R/1445).

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Authors and Affiliations

  1. Molecular Diagnostic Laboratory, Johns Hopkins Aramco Healthcare, 31311, Dhahran, Saudi Arabia

    Ali A. Rabaan

  2. College of Medicine, Alfaisal University, 11533, Riyadh, Saudi Arabia

    Ali A. Rabaan

  3. Department of Public Health and Nutrition, The University of Haripur, Haripur, 22610, Pakistan

    Ali A. Rabaan

  4. Department of Internal Medicine, College of Medicine, King Saud University, 11362, Riyadh, Saudi Arabia

    Fatimah S. Alshahrani

  5. Division of Infectious Diseases, Department of Internal Medicine, College of Medicine, King Saud University and King Saud University Medical City, 11451, Riyadh, Saudi Arabia

    Fatimah S. Alshahrani

  6. Department of Community Medicine and Health Care for Pilgrims, Faculty of Medicine, Umm Al-Qura University, 21955, Makkah, Saudi Arabia

    Mohammed Garout

  7. Department of Medical Laboratory, College of Applied Medical Sciences, Prince Sattam bin Abdulaziz University, 11942, Al-Kharj, Saudi Arabia

    Mohammed Alissa

  8. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, 61441, Najra, Saudi Arabia

    Mutaib M. Mashraqi & Ahmad A. Alshehri

  9. Clinical Laboratory Science Department, Mohammed Al-Mana College for Medical Sciences, 34222, Dammam, Saudi Arabia

    Abdulmonem A. Alsaleh

  10. Department of Internal Medicine, College of Medicine, Imam Abdulrahman Bin Faisal University, 34212, Dammam, Saudi Arabia

    Sara Alwarthan

  11. Department of Botany and Microbiology, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia

    Amal A. Sabour

  12. Pediatric Department, Abqaiq General Hospital, First Eastern Health Cluster, 33261, Abqaiq, Saudi Arabia

    Amal H. Alfaraj

  13. Pharmacy Practice Department, College of Clinical Pharmacy, Imam Abdulrahman Bin Faisal University, 31441, Dammam, Saudi Arabia

    Bashayer M. AlShehail

  14. Clinical pharmacy Department, College of Pharmacy, Umm Al-Qura University, 21955, Makkah, Saudi Arabia

    Nouf Alotaibi

  15. Department of Medical laboratory sciences, Fakeeh College for Medical Science, 21134, Jeddah, Saudi Arabia

    Wesam A. Abduljabbar

  16. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, University of Hafr Al Batin, 39831, Hafr Al Batin, Saudi Arabia

    Mohammed Aljeldah

  17. Immunology and Infectious Microbiology Department, University of Glasgow, Glasgow, G1 1XQ, UK

    Jeehan H. Alestad

  18. Microbiology Department, Collage of Medicine, 46300, Jabriya, Kuwait

    Jeehan H. Alestad

Authors
  1. Ali A. Rabaan
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  2. Fatimah S. Alshahrani
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  3. Mohammed Garout
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  4. Mohammed Alissa
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  5. Mutaib M. Mashraqi
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  6. Ahmad A. Alshehri
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  7. Abdulmonem A. Alsaleh
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  8. Sara Alwarthan
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  9. Amal A. Sabour
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  10. Amal H. Alfaraj
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  11. Bashayer M. AlShehail
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  12. Nouf Alotaibi
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  13. Wesam A. Abduljabbar
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  14. Mohammed Aljeldah
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  15. Jeehan H. Alestad
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Contributions

Conceptualization, AAR, FSA, MG, M Alissa, MMM, AA Alshehri, AA Alsaleh, SA, AAS, AHA, BMA, NA, WAA, M Aljeldah, JHA; Data curation, AAR, FSA, MG, M Alissa, MMM; Methodology, AR, FSA, MG, M Alissa, MMM, AA Alshehri, AA Alsaleh, SA, AAS, AHA, BMA, NA, WAA, M Aljeldah, JHA; Validation, , AR, FSA, MG, M Alissa, MMM, AA Alshehri, AA Alsaleh, SA, AAS, AHA, BMA, NA, WAA, M Aljeldah, JHA; Writing—original draft, AAR and M Alissa, JHA; All authors reviewed the manuscript.

Corresponding authors

Correspondence to Ali A. Rabaan or Jeehan H. Alestad.

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Rabaan, A.A., Alshahrani, F.S., Garout, M. et al. Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study. Mol Divers (2024). https://doi.org/10.1007/s11030-023-10802-8

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