Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation
| Autor: | Amena Ali, Abuzer Ali, Wasim Ahmad, Abu Tahir, Sayed Aliul Hasan Abdi, Shabihul Fatma Sayed, Shatrunajay Shukla, Mohamed Jawed Ahsan |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
endocrine system
Vinca Galeterone Plant Science Article Food and drug administration chemistry.chemical_compound Prostate cancer Medicine CYP17A1 Inhibitor Ecology Evolution Behavior and Systematics Ecology biology Seviteronel business.industry Morusflavone Botany biology.organism_classification medicine.disease CYP17A1 inhibition prostate cancer Abiraterone molecular dynamics simulation chemistry CYP17A1 QK1-989 Cancer research business |
| Zdroj: | Plants, Vol 10, Iss 1912, p 1912 (2021) Plants Volume 10 Issue 9 |
| ISSN: | 2223-7747 |
| Popis: | Morusflavone, a flavonoid from Morus alba L., was evaluated for its interactive ability and stability with CYP17A1, in comparison with abiraterone, which is a Food and Drug Administration (FDA)-approved CYP17A1 inhibitor. CYP17A1 inhibition is an important therapeutic target for prostate cancer. The CHAMM36 force field was used to perform molecular dynamics (MD) simulations in this study. The results show that Morusflavone has significant interactive ability and stability for CYP17A1, in comparison with abiraterone. The final interaction energies for the Morusflavone–CYP17A1 and abiraterone–CYP17A1 complexes were −246.252 KJ/mol and −207.86 KJ/mol, respectively. Since there are only limited therapeutic agents available, such as abiraterone, galeterone, and seviteronel, which are being developed for prostate cancer, information on any potent natural anticancer compounds, such as vinca alkaloids, for prostate cancer treatment is limited. The results of this study show that CYP17A1 inhibition by Morusflavone could be an important therapeutic target for prostate cancer. Further preclinical and clinical evaluations of the lead compound Morusflavone are required to evaluate whether it can serve as a potential inhibitor of CYP17A1, which will be a new hope for prostate cancer treatment. |
| Databáze: | OpenAIRE |
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