Musbau, R., Olaide, T. (2025). Investigation of Therapeutic Potential of Nine Medicinal Plants Against Human Estrogen Receptor Alpha Enzymes: In Silico Study. Journal of Advanced Pharmacy Research, 9(1), 11-40. doi: 10.21608/aprh.2025.317194.1289
Riswat Musbau; Taiwo Hamidat Olaide. "Investigation of Therapeutic Potential of Nine Medicinal Plants Against Human Estrogen Receptor Alpha Enzymes: In Silico Study". Journal of Advanced Pharmacy Research, 9, 1, 2025, 11-40. doi: 10.21608/aprh.2025.317194.1289
Musbau, R., Olaide, T. (2025). 'Investigation of Therapeutic Potential of Nine Medicinal Plants Against Human Estrogen Receptor Alpha Enzymes: In Silico Study', Journal of Advanced Pharmacy Research, 9(1), pp. 11-40. doi: 10.21608/aprh.2025.317194.1289
Musbau, R., Olaide, T. Investigation of Therapeutic Potential of Nine Medicinal Plants Against Human Estrogen Receptor Alpha Enzymes: In Silico Study. Journal of Advanced Pharmacy Research, 2025; 9(1): 11-40. doi: 10.21608/aprh.2025.317194.1289
Investigation of Therapeutic Potential of Nine Medicinal Plants Against Human Estrogen Receptor Alpha Enzymes: In Silico Study
1Department of Chemistry, University of North Dakota, Grand Forks, North Dakota, United States
2Department of Chemistry, School of Physical Sciences, Federal University of Technology, Akure, Ondo State, Nigeria
Abstract
Objective: Breast cancer remains the second leading cause of cancer-related deaths among women despite substantial research efforts and advancements in drug development, this study seeks to identify potent therapeutic compounds derived from nine medicinal plants for breast cancer by targeting the human estrogen receptor alpha enzyme (2IOG). Method: A total of forty-three bioactive compounds were chosen from nine medicinal plants, such as Annickia chlorantha, Allium sativum, Cyclopia genistoides, Rubus fruticosus, Brassica oleracea, Zingiber officinale, Camellia sinensis, Nigella sativa, and Linum usitatissimum. Fulvestrant and Elacestrant served as control medications. The 3D structures of the ligands were obtained using the PubChem web server, and the crystal structure of 2IOG was accessed from the protein data bank. The SwissADME web server evaluated the virtual drug-likeness properties of the bioactive compounds, while AutoDock was used for molecular docking with 2IOG. The docked complexes were analyzed using the Proteins Plus and Protein-Ligand Interaction Profiler web servers, the bioactivity score was predicted using the Molinspiration web server, and the AdmetLAB 2.0 website was utilized to predict the ADMET characteristics of the ligands. Result: Among the screened compounds, four failed twoor more of Lipinski's rules of five. The molecular docking analysis showed that twenty-one of the remaining thirty-nine bioactive compounds demonstrated higher binding energies against the protein target than the control drugs. Bioactive compounds such as Helichrysin, Epicatechin gallate, Catechin, Epicatechin, Gallocatechin, Epigallocatechin, Chlorogenic acid, Naringenin, and Luteolin, showed favorable binding energies of (-7.5, -7.5, -8.2, -8.3, -8.5, -8.5 and -8.7) kcal/mol respectively. As opposed to Elacestrant and Fulvestrant which exhibited higher binding energies of (-6.3 and -6.7) kcal/mol respectively. Furthermore, these compounds demonstrate good bioactivity scores and excellent ADMET properties, highlighting their potential as promising candidates for further development. Conclusion: Therefore, these compounds, exhibiting favorable docking scores and effective interactions with the 2IOG protein,hold significant promise as strong potential candidates for developing breast cancer treatments. To confirm these computational findings, further research into their biological activity and laboratory studies such as molecular dynamics simulation, in-vivo and in-vitro are recommended.
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