Influenza A (H5N1) remains a major public health concern due to its high pathogenicity and ongoing viral evolution, underscoring the need for novel antiviral candidates.
In 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).
Density 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).
Overall, 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.
Rangga Adhi Prastika, Alifaghi Pahlevi Ervianto Putra, Muhammad Alesha Fadhana et al.· Frontiers in Virology· 0 citations
The Asian tiger mosquito, Aedes albopictus, is native to Southeast Asia and an invasive species with rapid geographical expansion. Aedes albopictus has contributed to the spread of numerous infectious diseases affecting both humans and animals. This study evaluated the insecticidal potential of Myristica fragrans essential oil (MFEO) from Maluku Island against multiple life stages of Ae. albopictus. MFEO completely inhibited egg hatching from 0.001% (w/v), with treated eggs remaining unhatched throughout a 25-day observation period; scanning electron microscopy revealed structural damage to the exochorionic layer, indicating that disruption of the egg surface impairs embryonic development. In larvicidal assays, MFEO showed rapid, concentration- and time-dependent toxicity, achieving 100% mortality within 30 min at concentrations of 100 ppm and above, comparable to temephos; at 1–50 ppm, complete lethality was reached within 120 min. Against adults, MFEO produced a 30-min knockdown concentration (KD50) of 1.545% and a 24-h lethal concentration (LC50) of 0.270%. MFEO-treated ovitraps received no eggs, whereas controls attracted 78–90 eggs in 48 h. Gas chromatography-mass spectrometry identified myristicin (35.35%) as the principal constituent, with α-terpineol comprising 10.74% and phenol, 2,4,6-tris(1-phenylethyl)- comprising 11.24%. Molecular docking against 19 annotated odorant-binding proteins (OBPs) of Ae. albopictus showed the strongest binding of myristicin to OBP3 (−6.8 kcal/mol), mediated by van der Waals, hydrophobic and polar hydrogen interactions; molecular dynamics validation (CABS-flex) of the myristicin-OBP3 complex yielded a mean root-mean-square fluctuation of 1.468 Å, i.e. below the 2 Å stability threshold. Further docking against acetylcholinesterase (AChE), GABA receptors and voltage-gated sodium channels (VGSC) supported a neurotoxic component. Together, these results indicate that MFEO disrupts multiple life stages through combined chemosensory interference, eggshell damage and neurotoxic action. The multi-target, multi-stage activity observed in MFEO, together with its behavioral deterrent effects, suggests it warrants further investigation as a botanical candidate for integrated vector management, potentially offering an alternative to some conventional neurotoxic insecticides. Further, functional validation by bio-guided fractionation and target-specific assays is recommended.
P. H. Hamid, A. Ansori, M. A. Herdiansyah et al.· Current Research in Parasito...· 0 citations
