Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease
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 million...
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| Language: | English English |
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Marmara University
2023
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| Online Access: | http://umpir.ump.edu.my/id/eprint/40505/ http://umpir.ump.edu.my/id/eprint/40505/1/Molecular%20docking%20and%20drug-likeness%20study%20of%20nirmatrelvir.pdf http://umpir.ump.edu.my/id/eprint/40505/2/Molecular%20docking%20and%20drug-likeness%20study%20of%20nirmatrelvir%20as%20promising%20drug%20candidates%20of%20dengue%20virus%20NS2B-NS3%20protease_ABS.pdf |
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| author | Huq, A.K.M. Moyeenul Roney, Miah Saiful Nizam, Tajuddin Mohd Fadhlizil Fasihi, Mohd Aluwi |
| author_facet | Huq, A.K.M. Moyeenul Roney, Miah Saiful Nizam, Tajuddin Mohd Fadhlizil Fasihi, Mohd Aluwi |
| author_sort | Huq, A.K.M. Moyeenul |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T03:38:56Z |
| format | Article |
| id | ump-40505 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English English |
| last_indexed | 2025-11-15T03:38:56Z |
| publishDate | 2023 |
| publisher | Marmara University |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-405052024-04-30T06:25:42Z http://umpir.ump.edu.my/id/eprint/40505/ Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease Huq, A.K.M. Moyeenul Roney, Miah Saiful Nizam, Tajuddin Mohd Fadhlizil Fasihi, Mohd Aluwi HD Industries. Land use. Labor Q Science (General) T Technology (General) 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. Marmara University 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/40505/1/Molecular%20docking%20and%20drug-likeness%20study%20of%20nirmatrelvir.pdf pdf en http://umpir.ump.edu.my/id/eprint/40505/2/Molecular%20docking%20and%20drug-likeness%20study%20of%20nirmatrelvir%20as%20promising%20drug%20candidates%20of%20dengue%20virus%20NS2B-NS3%20protease_ABS.pdf 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) https://doi.org/10.29228/jrp.460 https://doi.org/10.29228/jrp.460 |
| spellingShingle | HD Industries. Land use. Labor Q Science (General) T Technology (General) Huq, A.K.M. Moyeenul Roney, Miah Saiful Nizam, Tajuddin Mohd Fadhlizil Fasihi, Mohd Aluwi Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease |
| title | Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease |
| title_full | Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease |
| title_fullStr | Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease |
| title_full_unstemmed | Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease |
| title_short | Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease |
| title_sort | molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus ns2b-ns3 protease |
| topic | HD Industries. Land use. Labor Q Science (General) T Technology (General) |
| url | http://umpir.ump.edu.my/id/eprint/40505/ http://umpir.ump.edu.my/id/eprint/40505/ http://umpir.ump.edu.my/id/eprint/40505/ http://umpir.ump.edu.my/id/eprint/40505/1/Molecular%20docking%20and%20drug-likeness%20study%20of%20nirmatrelvir.pdf http://umpir.ump.edu.my/id/eprint/40505/2/Molecular%20docking%20and%20drug-likeness%20study%20of%20nirmatrelvir%20as%20promising%20drug%20candidates%20of%20dengue%20virus%20NS2B-NS3%20protease_ABS.pdf |