August 11, 2025MoleculesOpen Access

Gallic, Aconitic, and Crocetin Acids as Potential TNF Modulators: An Integrated Study Combining Molecular Docking, Dynamics Simulations, ADMET Profiling, and Gene Expression Analysis

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Discussion

In silico analysis reveals gallic and aconitic acids inhibit TNF, while crocetin enhances TNF synthesis in vivo, suggesting therapeutic potential.

Crocetin demonstrated the highest TNF binding affinity, indicating its strong potential as a TNF modulator.
Gene expression analysis showed crocetin stimulates TNF synthesis, while gallic and aconitic acids act as inhibitors.
Molecular dynamics simulations confirmed gallic acid's stable binding interactions in the protein-ligand complex.
ADMET profiling raised concerns regarding the pharmacokinetic limitations of these organic acids for therapeutic application.

Manakbayeva et al. (2025) studied this question.

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In silico analysis reveals gallic and aconitic acids inhibit TNF, while crocetin enhances TNF synthesis in vivo, suggesting therapeutic potential.