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Published on: June 13, 2014
Molecular docking analysis of pyrrole derivatives with different breast cancer targets
Stephen Ilango1, Girija K1, Vasantha Kumar Kulothungan2
1Department of Pharmaceutical Chemistry, Mother Theresea Post Graduate and Research Institute of Health Sciences (Government of Puducherry Institution), Gorimedu, Puducherry - 605006, India.
Abstract:
Breast cancer is major risk of death in women. Hence, it is interest to document the molecular docking analysis of SR9009 (a pyrrole derivatives) with different breast cancer target protein targets such as HER2, Erα, PR, PI3K, AKT, Reverbα, BRMS1, Aromatase and mTOR, CDK4, CDK6, TK and Top II. Among 13 proteins, HER2, Erα, Aromatase, Reverbα, BRMS1 and Top II have good binding score affinity. Molecular Dynamic results show that significant higher binding energy for Reverb alpha + SR9009 complex found to be -220.618 +/- 19.145 kJ/mol compared to Reverb alpha + Doxorubicin complex found to be -154.812 +/- 18.235 kJ/mol. Molecular docking and dynamics analysis show that SR9009 is a potential drug candidate targeting Reverb alpha for anti-breast cancer activity.
Insights
SR9009, a pyrrole derivative, shows potential as an anti-breast cancer drug. Molecular docking and dynamics reveal strong binding affinity, particularly with Reverb alpha, suggesting it as a promising therapeutic target.
Area of Science:
- Computational chemistry
- Molecular biology
- Oncology
Background:
- Breast cancer remains a leading cause of mortality in women worldwide.
- Identifying novel therapeutic agents is crucial for improving treatment outcomes.
Purpose of the Study:
- To investigate the molecular docking and dynamics of SR9009 against various breast cancer targets.
- To evaluate SR9009's potential as an anti-breast cancer drug candidate.
Main Methods:
- Molecular docking analysis of SR9009 against 13 breast cancer-related proteins.
- Molecular dynamics simulations to assess binding energy and stability.
- Comparison of SR9009 binding with Doxorubicin.
Main Results:
- SR9009 exhibited favorable binding affinities with HER2, Estrogen Receptor alpha (Erα), Aromatase, Reverb alpha, BRMS1, and Topoisomerase II.
- SR9009 demonstrated significantly higher binding energy with Reverb alpha (-220.618 +/- 19.145 kJ/mol) compared to Doxorubicin (-154.812 +/- 18.235 kJ/mol).
Conclusions:
- SR9009 is a potential drug candidate for breast cancer therapy.
- Targeting Reverb alpha with SR9009 shows promise for anti-breast cancer activity.
