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

Huq, A.K.M. Moyeenul and Roney, Miah and Saiful Nizam, Tajuddin and Mohd Fadhlizil Fasihi, Mohd Aluwi (2023) 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). pp. 1760-1767. ISSN 2630-6344. (Published)

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DOI/Official URL: https://doi.org/10.29228/jrp.460

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.

Item Type:	Article
Additional Information:	Indexed by Scopus
Uncontrolled Keywords:	Anti-dengue; Drug-likeness; Molecular docking; Nirmatrelvir; NS2B/NS3 protease
Subjects:	H Social Sciences > HD Industries. Land use. Labor Q Science > Q Science (General) T Technology > T Technology (General)
Faculty/Division:	Faculty of Industrial Sciences And Technology Institute of Postgraduate Studies
Depositing User:	Mr Muhamad Firdaus Janih@Jaini
Date Deposited:	30 Apr 2024 06:25
Last Modified:	30 Apr 2024 06:25
URI:	http://umpir.ump.edu.my/id/eprint/40505
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