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This study aims to evaluate the anti-breast cancer potential of phytochemicals as Estrogen Receptor alpha (ER-α) inhibitors using in silico methods.

March 15, 2026In Silico Research in BiomedicineOpen Access

In silico evaluation of the anti-breast cancer potentials of phytochemicals as Estrogen Receptor alpha (ER-α) inhibitors: Virtual screening and molecular dynamics approach

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Virtual screening identifies potential anti-breast cancer phytochemicals targeting ER-α, implying new treatment avenues.

This study aims to evaluate the anti-breast cancer potential of phytochemicals as Estrogen Receptor alpha (ER-α) inhibitors using in silico methods.
Utilized the Saudi Anti-human Cancer Plant Database for phytochemical data.
Conducted virtual screening of phytochemicals for ER-α inhibition.
Performed molecular docking studies with Glide using the Schrodinger interface.
Executed molecular dynamics simulations using Desmond.
Identified key phytochemicals with docking scores ranging from -10.4 to -9.9 kcal/mol.
Phytochemicals like rosmarinic acid, quercetin, and kaempferol showed interaction with critical ER-α residues.
Virtual screening provided insights for developing novel ER-α antagonists for breast cancer treatment.

Engels et al. (2026) studied this question.

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March 15, 2026In Silico Research in BiomedicineOpen Access

View Full Paper

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Authors

Virtual screening identifies potential anti-breast cancer phytochemicals targeting ER-α, implying new treatment avenues.

This study aims to evaluate the anti-breast cancer potential of phytochemicals as Estrogen Receptor alpha (ER-α) inhibitors using in silico methods.
Utilized the Saudi Anti-human Cancer Plant Database for phytochemical data.
Conducted virtual screening of phytochemicals for ER-α inhibition.
Performed molecular docking studies with Glide using the Schrodinger interface.
Executed molecular dynamics simulations using Desmond.
Identified key phytochemicals with docking scores ranging from -10.4 to -9.9 kcal/mol.
Phytochemicals like rosmarinic acid, quercetin, and kaempferol showed interaction with critical ER-α residues.
Virtual screening provided insights for developing novel ER-α antagonists for breast cancer treatment.

Engels et al. (2026) studied this question.

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