Research articles
ScienceAsia 51 (2023): 1-9 |doi:
10.2306/scienceasia1513-1874.2023.018
Pharmacophore-guided identification of flavonoid compounds as potential inhibitors for 3C protease of enterovirus A71 and coxsackievirus A16
Thanyada Rungrotmongkola,b,*, Amita Sripattarphana, Kamonpan Sanachaic, Warinthorn Chavasirid, Peter Wolschanne, Thierry Langerf, Siwaporn Boonyasuppayakorng,*
ABSTRACT: Hand, Foot, and Mouth Disease (HFMD), caused primarily by Enteroviruses A71 (EV-A71) and Cox
sackievirus A16 (CV-A16), poses a significant public health concern, particularly in children. The 3C protease
(3Cpro) enzymes of these viruses are attractive drug targets for potential antiviral therapies. This study employed
computational techniques to identify potential inhibitors for the 3Cpro of EV-A71 and CV-A16. Utilizing rupintrivir
as a reference, we developed pharmacophore models and screened a flavonoid database, resulting in the selection of
diosmin, epigallocatechin gallate (EGCG), and RTH-011 as promising candidates. Molecular docking studies revealed
favorable binding interactions for diosmin and EGCG, suggesting their potential as inhibitors. Experimental validation
demonstrated the non-toxic nature of diosmin and EGCG to human Rhabdomyosarcoma (RD) cells and their antiviral
activity against EV-A71 and CV-A16. These findings highlight the potential of diosmin and EGCG as promising antiviral
agents for HFMD, warranting further drug development efforts.
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| a |
Center of Excellence in Structural and Computational Biology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 Thailand |
| b |
Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330 Thailand |
| c |
Department of Biochemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002 Thailand |
| d |
Center of Excellence in Natural Products Chemistry, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 Thailand |
| e |
Institute of Theoretical Chemistry, University of Vienna, Vienna 1090 Austria |
| f |
Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Vienna 1090 Austria |
| g |
Center of Excellence in Applied Medical Virology, Department of Microbiology, Faculty of Medicine, Chulalongkorn University, Bangkok 10330 Thailand |
* Corresponding author, E-mail: thanyada.r@chula.ac.th, siwaporn.b@chula.ac.th
Received 5 May 2024, Accepted 8 Jan 2025
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