In silico studies of fisetin and silymarin as novel chikungunya virus nonstructural proteins inhibitors
- 1 March 2021
- journal article
- research article
- Published by Future Medicine Ltd in Future Virology
- Vol. 16 (3), 167-180
- https://doi.org/10.2217/fvl-2019-0090
Abstract
Aim: Chikungunya virus (CHIKV) infection is often characterized by fever, rash and arthralgia. Until now, there is no vaccine or antiviral drug available for this disease. Two flavonoid compounds, silymarin and fisetin, were reported to be able to inhibit CHIKV replication. Materials & methods: The interaction between the flavonoid compounds and two CHIKV nonstructural proteins (nsP2 and nsP3) were investigated through molecular docking supported with other analysis such as molecular dynamics simulation and binding free energy calculation. Results: The compounds establish potent, stable and flexible interaction with the binding pocket of the two target proteins. Conclusion: The outcomes of this study support the previously published experimental data on anti-CHIKV activity of the compounds by highlighting the interactions with the proteins’ key residues.Keywords
Funding Information
- Ministry of Education, Malaysia for niche area research under the Higher Institution Centre of Excellence (HICoE) program (MO002-2019)
- Ministry of Education, Malaysia Fundamental Research Grant Scheme (FP014-2019A)
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