What question did this study set out to answer?

The research aims to identify effective HER2 inhibitors targeting specific mutations in breast cancer.

January 24, 2026Asian Pacific Journal of Cancer Prevention0 citationsOpen Access

Comprehensive Molecular Docking and Molecular Dynamics Reveal Inhibitors of HER2 L755S, T798I, and T798M based on a Large Database of Curcumin Derivatives

MGMantiqa Syafa Duvadillan GusrinUniversitas Gadjah Mada YLYonika Arum LarasatiUniversity of Geneva RURohmad UtomoUniversitas Gadjah Mada

Key Points

The research aims to identify effective HER2 inhibitors targeting specific mutations in breast cancer.
Conducted virtual screening of a large database of curcumin derivatives.
Analyzed binding affinity of selected compounds against HER2 mutations L755S, T798I, and T798M.
Evaluated ADME (absorption, distribution, metabolism, and excretion) and toxicity properties.
Identified CHEMBL3758656 and CHEMBL3827366 as promising HER2 inhibitors.
Both compounds showed high binding affinity to HER2 mutations.
Demonstrated favorable ADME and low toxicity profiles.

Abstract

This study successfully identified CHEMBL3758656 and CHEMBL3827366 as promising HER2 inhibitors through comprehensive virtual screening. Their high binding affinity against L755S, T798I, and T798M mutations and favorable ADME and toxicity properties underscore their potential as alternative therapeutics for HER2-positive breast cancer.

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