Phytochemical profiling, dengue antiviral properties, and cytotoxicity of novel Baper tea polyherbal infusion: Insights from in silico and in vitro studies
DOI:
https://doi.org/10.56294/saludcyt20251791Keywords:
Antiviral agents, NS5 protein, Baper tea, infectious disease, molecular docking simulation, cytotoxicityAbstract
Introduction: Dengue virus infection remains a significant global health challenge with limited therapeutic options, necessitating the development of natural antiviral agents.
Objective: This study aimed to evaluate the phytochemical composition, antiviral efficacy, and safety profile of the Baper Tea polyherbal infusion against DENV-3 using integrated computational and experimental methodologies.
Methods: Gas chromatography-mass spectrometry (GC-MS) was used to identify bioactive compounds, and Fourier transform infrared (FT-IR) spectroscopy was used to characterize functional groups. In vitro antiviral assays were used to determine the effective concentration (EC₅₀) and cytotoxic concentration (CC₅₀) values. Molecular docking simulations were used to evaluate the binding affinity between the identified compounds and DENV-3 NS5 protein, followed by drug-likeness assessment and toxicity prediction.
Results: GC-MS analysis revealed 40 bioactive compounds, predominantly tetraacetyl-d-xylonic nitriles (11.73%). FT-IR spectroscopy confirmed the characteristic hydroxyl, aliphatic C-H, C=C, and C-O functional groups of flavonoids, terpenoids, and glycosidic structures. In vitro assays demonstrated potent anti-DENV-3 activity (EC₅₀=19.02 μg/mL) with minimal cytotoxicity (CC₅₀=4,897.6 μg/mL), yielding an exceptional selectivity index (SI) of 257.5. The ten selected compounds exhibited drug-like properties with favorable toxicity profiles and organ safety parameters. Molecular docking revealed that W-18 exhibited the strongest binding affinity (-9.93 kcal/mol, Ki=52.35 nM) for the DENV-3 NS5 protein, forming complex interaction networks through conventional hydrogen bonds, Pi-donor hydrogen bonds, and pi-sulfur interactions, followed by phenanthrene and dihydroxanthin.
Conclusions: Baper Tea polyherbal infusion exhibits significant antiviral potential against DENV-3 through synergistic interactions of bioactive compounds targeting the NS5 protein methyltransferase domain, potentially disrupting viral RNA capping and replication mechanisms. These findings highlight the potential of Baper tea as a candidate for developing novel anti-dengue therapeutic agents.
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Copyright (c) 2025 Ni Luh Gede Sudaryati, Budi Utomo, I Made Dwi Mertha Adnyana, Shifa Fauziyah, Teguh Hari Sucipto, Putu Lakustini Cahyaningrum, I Gst AA Gangga Samala Dewi, Radinal Kautsar, Desak Gede Dwi Agustini (Author)
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