Evaluation of Antitoxic and Anti-Inflammatory Activities of Water Extract from Mangrove Sonneratia caseolaris Leaves Through an In Vitro and In Silico Approaches
DOI:
https://doi.org/10.48048/tis.2026.13686Keywords:
Anti-inflammatory compound, Antitoxic compound, Natural product bioactivity, Preclinical safety assessment, Sonneratia caseolaris leaves, Sustainable bioresource utilizationAbstract
Leaves of Sonneratia caseolaris, traditionally used in Indonesia, contain various bioactive compounds including saponins, tannins, flavonoids, and phenolics, indicating potential as a source of anti-inflammatory agents. This study evaluated the bioactivity potential of TEMPO, a compound tentatively identified by LC-HRMS in S. caseolaris leaves extract, through assessed the toxicity of aqueous leaves extracts using human TIG-1 cells and Artemia salina larvae and in silico analysis. Cytotoxicity toward TIG-1 fibroblasts was assessed using cell viability assays, and the brine shrimp lethality test was used to determine LC₅₀ values of extracts prepared with different aqueous solvents. Molecular docking was performed against the pro-inflammatory cytokines TNF-α, IL-1β, and IL-6, followed by molecular dynamics simulations to examine the stability of ligand-protein interactions. Toxicity assays showed no significant cytotoxicity, with TIG-1 cell viability remaining above 70%, while LC₅₀ values for all aqueous extracts exceeded 10,000 ppm in the brine shrimp assay. Docking analysis suggested that TEMPO may interact with overlapping binding regions of TNF-α and IL-1β relative to reference ligands, while exhibiting a distinct predicted binding site on IL-6. Molecular dynamics simulations indicated stable interactions between TEMPO and the target cytokines throughout the simulation period. These findings indicate that the aqueous extracts showed low toxicity under the tested conditions and TEMPO exhibits potential anti-inflammatory activity. However, further in vitro and in vivo studies are needed to confirm the biological activity and safety of TEMPO for pharmaceutical applications.
HIGHLIGHTS
- Aqueous extracts showed low cytotoxicity toward TIG-1 fibroblasts and LC₅₀ values >10,000 ppm in salina.
- caseolaris leaves extract may represent a promising source of anti-inflammatory compounds for further investigation.
- TEMPO tentatively identified in caseolaris leaves extract showed predicted binding interactions with TNF-α, IL-1β, and IL-6 in molecular docking studies.
- Docking analysis suggested overlapping binding regions between TEMPO and reference ligands for TNF-α and IL-1β.
- Molecular dynamics simulations indicated stable cytokine–TEMPO complexes during 50 ns simulations.
GRAPHICAL ABSTRACT
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