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Published on: October 11, 2013
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In Silico-Based Identification of Natural Inhibitors from Traditionally Used Medicinal Plants that can Inhibit Dengue
Md Tarikul Islam1, Md Aktaruzzaman2, Ahmed Saif3
1Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
Molecular Biotechnology
|June 4, 2024
Summary
This study identified two natural compounds, CID-440015 and CID-7424, as potential new treatments for dengue fever. These molecules effectively inhibit the dengue virus NS3 protease-helicase enzyme, crucial for viral replication.
Area of Science:
- Virology
- Drug Discovery
- Computational Chemistry
Background:
- Dengue fever (DF) is a global public health concern with no approved antiviral drugs.
- The dengue virus (DENV) NS3 protease-helicase enzyme is critical for viral replication and a key drug target.
Purpose of the Study:
- To identify natural bioactive molecules that can inhibit the DENV NS3 protease-helicase enzyme.
- To evaluate the potential of these natural compounds as novel anti-dengue agents.
Main Methods:
- Screening of 342 compounds from 20 medicinal plants using molecular docking and MM-GBSA.
- Pharmacokinetic and toxicity analyses of top compounds.
- Molecular dynamics simulations to assess the stability of protein-ligand complexes.
Main Results:
- Six phytochemicals showed significant binding affinities to the NS3 protease-helicase.
- CID-440015 and CID-7424 were identified as promising natural inhibitors.
- Molecular dynamics simulations confirmed the stability of the identified inhibitors with the target enzyme.
Conclusions:
- The study highlights CID-440015 and CID-7424 as potential novel therapeutic agents against dengue virus infection.
- Computational approaches can effectively identify natural compounds for drug development against DENV.
