Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation
Morusflavone, a flavonoid from <i>Morus alba</i> 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 p...
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MDPI AG
2021-09-01
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| author | Sayed Aliul Hasan Abdi Amena Ali Shabihul Fatma Sayed Mohamed Jawed Ahsan Abu Tahir Wasim Ahmad Shatrunajay Shukla Abuzer Ali |
| author_facet | Sayed Aliul Hasan Abdi Amena Ali Shabihul Fatma Sayed Mohamed Jawed Ahsan Abu Tahir Wasim Ahmad Shatrunajay Shukla Abuzer Ali |
| author_sort | Sayed Aliul Hasan Abdi |
| collection | DOAJ |
| description | Morusflavone, a flavonoid from <i>Morus alba</i> 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. |
| first_indexed | 2024-03-10T07:17:21Z |
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| language | English |
| last_indexed | 2024-03-10T07:17:21Z |
| publishDate | 2021-09-01 |
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| series | Plants |
| spelling | doaj.art-59773ee901db4299830c8dbf84d498542023-11-22T14:53:39ZengMDPI AGPlants2223-77472021-09-01109191210.3390/plants10091912Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics SimulationSayed Aliul Hasan Abdi0Amena Ali1Shabihul Fatma Sayed2Mohamed Jawed Ahsan3Abu Tahir4Wasim Ahmad5Shatrunajay Shukla6Abuzer Ali7Department of Pharmacy, Al Baha University, Al Baha 1988, Saudi ArabiaDepartment of Pharmaceutical Chemistry, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Nursing, University College Farasan Campus, Jazan University, Jazan 54943, Saudi ArabiaDepartment of Pharmaceutical Chemistry, Maharishi Arvind College of Pharmacy, Ambabari Circle, Jaipur 302 039, Rajasthan, IndiaDepartment of Pharmacology, Raghukul College of Pharmacy, Bhopal 462 003, Madhya Pradesh, IndiaDepartment of Pharmacy, Mohammed Al-Mana College for Medical Sciences, Dammam 34222, Saudi ArabiaIndian Pharmacopoeia Commission, Ministry of Health & Family Welfare, Government of India, Ghaziabad 201002, Uttar Pradesh, IndiaDepartment of Pharmacognosy, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaMorusflavone, a flavonoid from <i>Morus alba</i> 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.https://www.mdpi.com/2223-7747/10/9/1912MorusflavoneCYP17A1 inhibitionprostate cancermolecular dynamics simulation |
| spellingShingle | Sayed Aliul Hasan Abdi Amena Ali Shabihul Fatma Sayed Mohamed Jawed Ahsan Abu Tahir Wasim Ahmad Shatrunajay Shukla Abuzer Ali Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation Plants Morusflavone CYP17A1 inhibition prostate cancer molecular dynamics simulation |
| title | Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation |
| title_full | Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation |
| title_fullStr | Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation |
| title_full_unstemmed | Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation |
| title_short | Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation |
| title_sort | morusflavone a new therapeutic candidate for prostate cancer by cyp17a1 inhibition exhibited by molecular docking and dynamics simulation |
| topic | Morusflavone CYP17A1 inhibition prostate cancer molecular dynamics simulation |
| url | https://www.mdpi.com/2223-7747/10/9/1912 |
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