Fig 1.
24h survival rates of mice injected with Cy7-SE mixed with varying doses of Bungarus multicinctus venom.
Table 1.
GridBox Parameters for Computer-Aided Virtual Drug Screening.
Fig 2.
Molecular docking visualization of Cy7-SE with α-bungarotoxin.
Cyan: α-bungarotoxin; Blue: Hydrogen-bonded residues; Magenta: Cy7-SE; Yellow dashed lines: Hydrogen bonds.
Fig 3.
ZINC database screening results.
Gray area: Screened molecules; X-axis: logP; Y-axis: Molecular weight; Bottom: Molecular count by MW; Right: Molecular count by logP.
Fig 4.
Heatmap of binding energies from batch molecular docking between selected compounds and α-bungarotoxin.
Darker hues: Higher binding energy; Lighter hues: Lower binding energy.
Fig 5.
Six-dimensional radar plots of representative screened molecules.
A: Lipinski rule-assisted ADMET screening;B: Pandas-weighted screening (P < 0. 05 vs. Lipinski).
Fig 6.
Parameter comparison between screening methods.
Fig 7.
Histogram of hydrogen bond counts between 102 molecules and α-bungarotoxin receptor (PyMOL analysis).
Fig 8.
Molecular structure of C3G and its docked conformation with α-bungarotoxin.
Fig A displays the molecular structure of C3G, while Fig B visualizes the molecular docking between C3G and α-bungarotoxin. The cyan structure represents the protein, the magenta element denotes the small molecule ligand, yellow lines indicate hydrogen bonds, and blue highlights mark the amino acid residues involved in binding interactions.
Fig 9.
RMSD plot of 35-ns molecular dynamics simulation between C3G and α-bungarotoxin.
The black line represents C3G and the red line represents the protein. The RMSD value from their molecular dynamics simulation stabilized below 0. 4 nm after equilibration, indicating stable binding conformation.
Fig 10.
Binding and dissociation curves of α-BGT with C3G.
Fig 11.
A Effect ofB. multicinctusvenom mixed with varying C3G doses on 24h KM mouse surviva. B Effect of immediate post-envenomation C3G injection on 24h survival.
Table 2.
Histopathological Scores of Diaphragm Tissues in the Three Groups.
Table 3.
Histopathological Scores of Lung Tissues in the Three Groups.
Fig 12.
Pathological alterations in pulmonary and diaphragmatic tissues following immediate C3G injection after envenomation(10X).