Structure-based multitargeted screening of bioactive compounds of Catharanthus roseus against breast cancer

Abdulaziz Asiri, Amer Al Al Ali, Mohammed H. Abu-Alghayth

Abstract


Background: Breast cancer (BC) remains a major global challenge, with current treatments targeting hormone receptors with partial agonists/antagonists that frequently cause side effects and resistance.

Methods: This study investigates bioactive compounds of Catharanthus roseus as potential EGFR and ERα inhibitors. Protein-ligand interactions, which are important in drug design, were assessed using the PyRx 0.8 virtual screening tool. The LOTUS database was used to generate a bioactive compound library (N = 291) of C. roseus constituents. The physiochemical properties of selected hits were investigated to identify lead-like compounds.

Result: Among the screened compounds, five compounds namely, LTS0049153, LTS0192836, LTS0084120, LTS0052616, and LTS0199033 exhibited strong binding to ERα and EGFR, and interacted with key amino acid residues of ERα and EGFR proteins. These compounds have favorable physiochemical properties and meet Lipinski's criteria.

Conclusion: The compounds LTS0049153, LTS0192836, LTS0084120, LTS0052616, and LTS0199033 can be used as ERα and EGFR inhibitors for BC treatment. However, more experimental validation is needed to optimize these compounds as ERα and EGFR inhibitors.

Keywords: Breast cancer; EGFR; Erα; Virtual screening; Drug likeness 


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References


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DOI: http://dx.doi.org/10.62940/als.v12i1.3480

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