Frontiers in Virology · Published 2026-07-14 · DOI 10.3389/fviro.2026.1857484
Rangga Adhi Prastika, Alifaghi Pahlevi Ervianto Putra, Muhammad Alesha Fadhana, Volta Kellik Setiawan, Moh. Royhan Afnani, Sukma Sahadewa, Fara Disa Durry, Aswin Rafif Khairullah, I Made Dwi Mertha Adnyana, Abhishek Singh, Maksim Rebezov, Abdugani Abdurasulov, Vikash Jakhmola, Nitin Sharma, Nadezhda V. Kupaeva, Imam Siswanto, Arif Nur Muhammad Ansori, Arli Aditya Parikesit
IntroductionInfluenza A (H5N1) remains a major public health concern due to its high pathogenicity and ongoing viral evolution, underscoring the need for novel antiviral candidates.MethodsIn this study, we performed an integrated in silico evaluation of organosulfur compounds derived from Allium ascalonicum L. (shallot) cultivated in the Tolaki-Mekongga region, Sulawesi, Indonesia, targeting key viral proteins including polymerase (PB2), nucleoprotein (NP), and neuraminidase (NA). ResultsDensity functional theory (DFT) analyses were conducted to characterize the electronic properties of the compounds, while PASS prediction indicated moderate potential antiviral activity for Propanethiol and Dipropyl disulfide. Pharmacokinetic profiling suggested acceptable ADMET properties for several candidates. Molecular docking revealed favorable binding conformations across all targets, with γ-glutamyl-S-propenylcysteine exhibiting the most favorable binding energies among the evaluated organosulfur compounds (PB2: -4.9 kcal/mol; NP: -5.8 kcal/mol; NA: -5.2 kcal/mol). These values were comparable to those of oseltamivir and favipiravir for NP and NA, although weaker binding was observed against PB2. Subsequent simulations of molecular dynamics demonstrated stable protein–ligand complexes over 100 ns, further supporting the predicted binding interactions. Consistently, MM-GBSA calculations indicated favorable binding free energies, particularly for γ-glutamyl-S-propenylcysteine (PB2: -30.52 ± 0.29 kcal/mol; NP: -22.76 ± 0.12 kcal/mol; NA: -26.13 ± 0.35 kcal/mol). ConclusionOverall, these findings suggest that shallot-derived organosulfur compounds, especially γ-glutamyl-S-propenylcysteine, exhibit potential for interaction with H5N1 viral targets and may warrant further investigation as antiviral candidates. Experimental validation through in vitro and in vivo studies is required to confirm their biological activity and therapeutic potential.
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Prastika, R., Putra, A., Fadhana, M., et al. (2026). In silico identification of organosulfur compounds from Allium ascalonicum L. as potential inhibitors of influenza A (H5N1): integrated DFT, docking, and molecular dynamics analysis. Frontiers in Virology. https://doi.org/10.3389/fviro.2026.1857484