In silico analysis for discovery of dengue virus inhibitor from natural compounds

Roney, Miah and Hossain, Md. Sanower and Mohd Fadhlizil Fasihi, Mohd Aluwi (2022) In silico analysis for discovery of dengue virus inhibitor from natural compounds. In: Proceedings of the 4th International Conference Current Breakthrough in Pharmacy (ICB-Pharma 2022). Atlantis Highlights in Chemistry and Pharmaceutical Sciences, 3 . Atlantis Press, Amsterdam, Netherlands, pp. 1-10. ISBN 978-94-6463-050-3

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Dengue fever is a growing global health problem, with millions of virus illnesses occurring each year. Unfortunately, there is no approved treatment available. DENV NS5 RdRp protease produced by the dengue virus (DENV) is being investigated as a promising therapeutic target for developing efficient dengue treatments. Dengue virus propagation is aided by RdRp protease. This work used in-silico ligand-based and structure-based techniques to generate a DENV-2 NS5 RdRp protease inhibitor. Firstly, a ligand-based Lipinski's rule of five and an ADMET prediction was utilized to screen 42 putative antiviral natural compounds. The tested compounds were docked into the active region of DENV-2 NS5 RdRp protease. A lead compound (3'-O-Methyldiplacol) is recommended as a promising inhibitor of NS5 RdRp protease based on docking scores. This work discovered a possible DENV-2 NS5 RdRp protease inhibitor applying in-silico screening that might be beneficial in treating Dengue. Studying the effectiveness of this compound through in vitro and in vivo experimentations must be warranted.

Item Type: Book Chapter
Uncontrolled Keywords: Dengue Virus; Anti-DENV; Natural Compounds; In-silico
Subjects: Q Science > Q Science (General)
R Medicine > RA Public aspects of medicine
Faculty/Division: Faculty of Industrial Sciences And Technology
Institute of Postgraduate Studies
Depositing User: Mrs Norsaini Abdul Samat
Date Deposited: 01 Aug 2023 01:35
Last Modified: 01 Aug 2023 01:35
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