Next Article in Journal
Germination and the Initial Seedling Growth of Lettuce, Celeriac and Wheat Cultivars after Micronutrient and a Biological Application Pre-Sowing Seed Treatment
Previous Article in Journal
Benefits of Cardamom (Elettaria cardamomum (L.) Maton) and Turmeric (Curcuma longa L.) Extracts for Their Applications as Natural Anti-Inflammatory Adjuvants
Previous Article in Special Issue
Anticancer Potential of Natural Bark Products—A Review
Due to scheduled maintenance work on our core network, there may be short service disruptions on this website between 16:00 and 16:30 CEST on September 25th.
Article

Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation

1
Department of Pharmacy, Al Baha University, Al Baha 1988, Saudi Arabia
2
Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia
3
Department of Nursing, University College Farasan Campus, Jazan University, Jazan 54943, Saudi Arabia
4
Department of Pharmaceutical Chemistry, Maharishi Arvind College of Pharmacy, Ambabari Circle, Jaipur 302 039, Rajasthan, India
5
Department of Pharmacology, Raghukul College of Pharmacy, Bhopal 462 003, Madhya Pradesh, India
6
Department of Pharmacy, Mohammed Al-Mana College for Medical Sciences, Dammam 34222, Saudi Arabia
7
Indian Pharmacopoeia Commission, Ministry of Health & Family Welfare, Government of India, Ghaziabad 201002, Uttar Pradesh, India
8
Department of Pharmacognosy, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia
*
Author to whom correspondence should be addressed.
Academic Editor: Octavian Tudorel Olaru
Plants 2021, 10(9), 1912; https://doi.org/10.3390/plants10091912
Received: 3 August 2021 / Revised: 8 September 2021 / Accepted: 10 September 2021 / Published: 14 September 2021
(This article belongs to the Special Issue Anticancer Compounds in Plants)
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. View Full-Text
Keywords: Morusflavone; CYP17A1 inhibition; prostate cancer; molecular dynamics simulation Morusflavone; CYP17A1 inhibition; prostate cancer; molecular dynamics simulation
Show Figures

Graphical abstract

MDPI and ACS Style

Abdi, S.A.H.; Ali, A.; Sayed, S.F.; Ahsan, M.J.; Tahir, A.; Ahmad, W.; Shukla, S.; Ali, A. Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation. Plants 2021, 10, 1912. https://doi.org/10.3390/plants10091912

AMA Style

Abdi SAH, Ali A, Sayed SF, Ahsan MJ, Tahir A, Ahmad W, Shukla S, Ali A. Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation. Plants. 2021; 10(9):1912. https://doi.org/10.3390/plants10091912

Chicago/Turabian Style

Abdi, Sayed A.H., Amena Ali, Shabihul F. Sayed, Mohamed J. Ahsan, Abu Tahir, Wasim Ahmad, Shatrunajay Shukla, and Abuzer Ali. 2021. "Morusflavone, a New Therapeutic Candidate for Prostate Cancer by CYP17A1 Inhibition: Exhibited by Molecular Docking and Dynamics Simulation" Plants 10, no. 9: 1912. https://doi.org/10.3390/plants10091912

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop