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

• Main Authors: Lani, Rafidah, Agharbaoui, Fatima Ezzahra, Hassandarvish, Pouya, Teoh, Boon Teong, Sam, Sing Sin, Zandi, Keivan, Rahman, Noorsaadah Abd, AbuBakar, Sazaly
• Format: Article
• Published: Future Medicine Ltd 2021
• Subjects: R Medicine (General)
• Online Access: http://eprints.um.edu.my/34041/

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.