Roney, Miah and Dubey, Amit and Muhammad Hassan, Nasir and Huq, A. K. M. Moyeenul and Tufail, Aisha and Saiful Nizam, Tajuddin and Normaiza, Zamri and Mohd Fadhlizil Fasihi, Mohd Aluwi (2023) Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5. Journal of Biomolecular Structure and Dynamics. pp. 1-11. ISSN 0739-1102. (In Press / Online First) (In Press / Online First)
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Abstract
Aedes aegypti is the primary vector for the transmission of the dengue virus, which causes dengue fever, dengue hemorrhagic illness and dengue shock syndrome. There is now no antiviral medication available to treat DENV, which kills thousands of people each year and infects millions of individuals. A possible target for the creation of fresh and efficient dengue treatments is the DENV-3 NS5 MTase. So, Nigella sativa quinones were examined using in silico methods to find natural anti-DENV compounds. The in silico docking was conducted utilising the Discovery Studio software on the quinones of N. sativa and the active site of the target protein DENV-3 NS5 MTase. In addition, the druggability and pharmacokinetics of the lead compound were assessed. Dithymoquinone was comparable to the reference compound in terms of its ability to bind to the active site of target protein. Dithymoquinone met the requirements for drug likeness and Lipinski’s principles, as demonstrated by the ADMET analysis and drug likeness results. The current study indicated that the dithymoquinone from N. sativa had anti-DENV activity, suggesting further drug development and dengue treatment optimisation
| Item Type: | Article |
|---|---|
| Additional Information: | Indexed by Scopus |
| Uncontrolled Keywords: | anti-dengue; DFT; docking; in silico; MD simulation; Nigella sativa; NS55 |
| Subjects: | H Social Sciences > HD Industries. Land use. Labor R Medicine > R Medicine (General) R Medicine > RA Public aspects of medicine |
| Faculty/Division: | Faculty of Industrial Sciences And Technology Institute of Postgraduate Studies Centre for Bioaromatic Research (Bioaromatic Centre) |
| Depositing User: | Miss Amelia Binti Hasan |
| Date Deposited: | 01 Jul 2024 03:56 |
| Last Modified: | 01 Jul 2024 03:56 |
| URI: | http://umpir.ump.edu.my/id/eprint/41750 |
| Download Statistic: | View Download Statistics |
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