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Unveiling the ESR1 Conformational Stability and Screening Potent Inhibitors for Breast Cancer Treatment
Khushboo Sharma1,2, Umesh Panwar2, Maddala Madhavi3
1In silico Research Laboratory, Eminent Biosciences, 91, Sector A, Mahalakshmi Nagar, Indore - 452010, Madhya Pradesh, India.
Medicinal Chemistry (Shariqah (United Arab Emirates))
|November 6, 2023
Summary
Computational methods identified two promising compounds, ZINC13377936 and NCI35753, for potential breast cancer therapy by targeting estrogen receptor alpha (ERα). These compounds show high binding affinity and stability, warranting further clinical evaluation.
Area of Science:
- Oncology
- Pharmacology
- Computational Biology
Background:
- Estrogen receptor alpha (ERα) is crucial in breast cancer development and progression.
- ERα status is a key prognostic indicator for patient outcomes and treatment response.
Purpose of the Study:
- To identify novel drug-like compounds with estrogen receptor alpha (ERα) ligand-binding kinetics.
- To explore potential therapeutic agents for breast cancer by targeting ERα.
Main Methods:
- Utilized computational methods, including docking-based simulations, to screen for compounds.
- Performed dynamics studies to assess binding stability and affinity of top-ranked compounds.
Main Results:
- Screened five compounds: ZINC13377936, NCI35753, ZINC35465238, ZINC14726791, and NCI663569.
- ZINC13377936 and NCI35753 demonstrated the highest binding stability and affinity to the target protein.
Conclusions:
- ZINC13377936 and NCI35753 show significant promise as potential therapeutic agents for breast cancer.
- These compounds may act as competitive inhibitors of ERα protein expression.
- Further in vitro, in vivo, and clinical trial evaluations are recommended for these promising candidates.
