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Article

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

Asian Pacific journal of cancer prevention : APJCP - 1 Jan 2026

Gusrin Mantiqa Syafa Duvadillan, Larasati Yonika Arum, Utomo Rohmad Yudi

Abstract excerpt

OBJECTIVE: This study presents a methodology employing virtual screening to identify curcumin derivatives with selective affinity for the HER2 mutations L755S, T798I, and T798M. METHODS: Curcumin derivatives were retrieved from the ChEMBL database and filtered using KNIME. HER2 mutations were modeled in silico using MOE software with PDB ID 3RCD. Molecular docking and dynamics simulations were conducted to screen...

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Identifiers

PMID: 41569195
DOI: 10.31557/APJCP.2026.27.1.265
PMCID: PMC13418042

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026.

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