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This study aims to assess the anticancer potential of 1,2,4-triazole Schiff bases against EGFR through computational techniques.

May 29, 2026BibechanaOpen Access

Computational repurposing of 1,2,4-triazole-based Schiff bases as anticancer candidates: target-specific docking, DFT reactivity descriptors, and ADMET profiling

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This study aims to assess the anticancer potential of 1,2,4-triazole Schiff bases against EGFR through computational techniques.
Virtual screening of Schiff bases (T1-T8) for EGFR docking using PDB ID 1M17.
DFT calculations to analyze electronic properties and reactivity.
ADMET profiling to evaluate pharmacokinetics and toxicity predictions.
T2 and T5 exhibited strong binding affinities of -7.236 and -7.213 Kcal/mol, respectively.
Binding involved hydrogen bonds and π-type interactions with EGFR residues MET769, GLN767, THR830, and LYS721.
ADMET studies revealed favorable oral absorption and manageable toxicity profiles, with T5–T7 showing promising characteristics.

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Randomized trial evaluates anti-EGFR activity of 1,2,4-triazole Schiff bases, suggesting potential for cancer treatment.

Bhandari et al. (2026) studied this question.

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