September 10, 2025Open Access

In Silico Screening and Structural Optimization of Curcumin Derivatives with Potential Anticancer Activity

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Discussion

Molecular modeling identifies curcumin analogues targeting EGFR in lung cancer, suggesting new treatments.

Compound 3 showed the highest anticancer activity with an IC₅₀ of 104 µM, highlighting its potential efficacy.
Molecular docking studies revealed that curcumin derivatives interact with critical EGFR residues, enhancing binding.
Structure-Activity Relationship analysis indicated specific substituents significantly impact the binding affinity of curcumin analogues.
Rational design approaches emphasize the role of electron-withdrawing and donating groups in optimizing curcumin derivatives.

Ghotane et al. (2025) studied this question.

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