In silico studies of fisetin and silymarin as novel chikungunya virus nonstructural proteins inhibitors

Lani, Rafidah and Agharbaoui, Fatima Ezzahra and Hassandarvish, Pouya and Teoh, Boon Teong and Sam, Sing Sin and Zandi, Keivan and Rahman, Noorsaadah Abd and AbuBakar, Sazaly (2021) In silico studies of fisetin and silymarin as novel chikungunya virus nonstructural proteins inhibitors. Future Virology, 16 (3). pp. 167-180. ISSN 1746-0794, DOI

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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.

Item Type: Article
Funders: Ministry of Education, Malaysia [Grant No: FP014-2019A & MO002-2019]
Uncontrolled Keywords: Antivirals; Arbovirus; Chikungunya; Flavonoids; Infectious diseases
Subjects: R Medicine > R Medicine (General)
Divisions: Faculty of Medicine
Faculty of Science > Department of Chemistry
Deputy Vice Chancellor (Research & Innovation) Office > Tropical Infectious Diseases Research and Education Centre
Depositing User: Ms Zaharah Ramly
Date Deposited: 20 Jun 2022 08:47
Last Modified: 20 Jun 2022 08:47

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