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Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease

Year 2023, Volume: 27 Issue: 5, 1760 - 1767, 28.06.2025

Akm Moyeenul Huq Miah Roney Saiful Nizam Tajuddin Mohd Fadhlizil Fasihi Mohd Aluwi

Abstract

Aedes aegypti is the primary vector for the transmission of the dengue virus (DENV), which causes dengue fever (DF), dengue hemorrhagic fever (DHF), and dengue shock syndrome (DSS). There is now no antiviral medication available to treat DENV, which kills thousands of people year and infects millions of individuals. Due to the current situation, effective and useful treatments for this virus urgently need to be developed. Therefore, the goal of the current work was to determine, using molecular docking and drug-likeness analysis, the anti-viral potential of Nirmatrelvir inhibitor against DENV (1-4) NS2B-NS3 protease. Nirmatrelvir shown robust and stable bonding in the binding pocket of DENV (1-4) NS2B-NS3 protease, as demonstrated by molecular docking. According to the drug-likeness study, Nirmatrelvir shown druggability and may function as possible inhibitor to halt DENV proliferation. To establish their action and other qualities, it is also necessary to research how substances behave in both in-vitro and in-vivo settings.

Keywords

Nirmatrelvir anti-dengue NS2B/NS3 protease molecular docking drug-likeness

References

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There are 26 citations in total.

Details

Primary Language English
Subjects Pharmacology and Pharmaceutical Sciences (Other)
Journal Section Articles
Authors

Akm Moyeenul Huq 0000-0001-9437-9821

Miah Roney 0000-0003-2512-0837

Saiful Nizam Tajuddin 0000-0003-1223-8203

Mohd Fadhlizil Fasihi Mohd Aluwi 0000-0003-0729-768X

Publication Date June 28, 2025
Published in Issue Year 2023 Volume: 27 Issue: 5

Cite

APA Huq, A. M., Roney, M., Tajuddin, S. N., Aluwi, M. F. F. M. (2025). Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease. Journal of Research in Pharmacy, 27(5), 1760-1767.
AMA Huq AM, Roney M, Tajuddin SN, Aluwi MFFM. Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease. J. Res. Pharm. July 2025;27(5):1760-1767.
Chicago Huq, Akm Moyeenul, Miah Roney, Saiful Nizam Tajuddin, and Mohd Fadhlizil Fasihi Mohd Aluwi. “Molecular Docking and Drug-Likeness Study of Nirmatrelvir As Promising Drug Candidates of Dengue Virus NS2B-NS3 Protease”. Journal of Research in Pharmacy 27, no. 5 (July 2025): 1760-67.
EndNote Huq AM, Roney M, Tajuddin SN, Aluwi MFFM (July 1, 2025) Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease. Journal of Research in Pharmacy 27 5 1760–1767.
IEEE A. M. Huq, M. Roney, S. N. Tajuddin, and M. F. F. M. Aluwi, “Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease”, J. Res. Pharm., vol. 27, no. 5, pp. 1760–1767, 2025.
ISNAD Huq, Akm Moyeenul et al. “Molecular Docking and Drug-Likeness Study of Nirmatrelvir As Promising Drug Candidates of Dengue Virus NS2B-NS3 Protease”. Journal of Research in Pharmacy 27/5 (July 2025), 1760-1767.
JAMA Huq AM, Roney M, Tajuddin SN, Aluwi MFFM. Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease. J. Res. Pharm. 2025;27:1760–1767.
MLA Huq, Akm Moyeenul et al. “Molecular Docking and Drug-Likeness Study of Nirmatrelvir As Promising Drug Candidates of Dengue Virus NS2B-NS3 Protease”. Journal of Research in Pharmacy, vol. 27, no. 5, 2025, pp. 1760-7.
Vancouver Huq AM, Roney M, Tajuddin SN, Aluwi MFFM. Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease. J. Res. Pharm. 2025;27(5):1760-7.