Screening of Flavonoid Derivatives as Candidate Inhibitors For nsP2 Protease of Chikungunya Virus Using Molecular Docking

Authors

  • Khoirul Faqih Department of Chemisitry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang
  • Rong Cao State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou, 350002, China
  • Saeed Ahmad Department of Chemistry, University of Engineering and Technology, Lahore 54890, Pakistan

DOI:

https://doi.org/10.59535/faase.v2i1.179

Keywords:

Flavonoids, nsP2 Protease, Chikungunya Virus, Molecular Docking

Abstract

This study focuses on the potential inhibition of nsP2 protease of chikungunya virus by flavonoid-derived compounds. Non-structural proteins, particularly the nsP2 protease, have an important role in chikungunya virus replication. Flavonoid-derived compounds were chosen as candidate inhibitors because they have previously been shown to be effective against other viruses such as influenza, herpes, and dengue fever. This study used molecular docking method to test six flavonoid groups, and four of them, namely hesperidin, rhoifolin, myricetin, and genistin, showed promising binding affinity. The molecular visualization results showed the occurrence of hydrophobic interactions and hydrogen bond formation. Hesperidin, as a flavanone, stood out as the most potential candidate with a binding affinity value of -9.4 kcal/mol. This study has implications for the development of potential inhibitors to inhibit chikungunya virus replication.

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Published

2024-06-14

How to Cite

Faqih, K., Rong Cao, & Saeed Ahmad. (2024). Screening of Flavonoid Derivatives as Candidate Inhibitors For nsP2 Protease of Chikungunya Virus Using Molecular Docking. Frontier Advances in Applied Science and Engineering, 2(1), 48–67. https://doi.org/10.59535/faase.v2i1.179

Issue

Vol. 2 No. 1 (2024)

Section

Original Articles

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Copyright (c) 2024 Khoirul, Rong Cao, Antonio Zucca

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