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A Pharmacoinformatics and Molecular Dynamics Approach to the Phytochemical Screening of Ficus hispida Fruits for
Hasanur Rahman1,2, Ataur Rahman3, Sarwar Zahan2
1Department of Biotechnology and Genetic Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh.
Introduction:
Prostate cancer is one of the most prevalent malignancies and a leading cause of cancer-related deaths among men. The androgen receptor (AR) plays a pivotal role in the development and progression of prostate cancer, making it a promising therapeutic target. This study aimed to evaluate the therapeutic potential of phytochemicals derived from the fruit of Ficus hispida in inhibiting the androgen receptor (PDB ID: 5T8E), thereby contributing to the treatment of prostate cancer.
Methods:
Phytochemicals from Ficus hispida fruit were screened using molecular docking to assess their binding affinity to the androgen receptor. Subsequently, ADMET profiling and PASS online predictions were used to evaluate drug-likeness and anticancer potential. Molecular dynamics (MD) simulations (100 ns) were conducted to confirm the binding stability of the top candidates with the target protein.
Results:
Five phytochemicals, Nodakenetin (CID: 26305), Isowigtheone hydrate (CID: 66728267), Methyl chlorogenate (CID: 6476139), 7-Hydroxycoumarin (CID: 5281426), and Gallic acid (CID: 370), were identified with high binding affinity and favorable binding free energy. The 100-ns MD simulations validated the structural stability of these phytochemical- AR complexes, indicating strong and stable interactions.
Conclusion:
The identified phytochemicals from Ficus hispida demonstrate significant potential to inhibit androgen receptor activity and could serve as promising candidates for developing therapeutic agents against prostate cancer.
Insights
Phytochemicals from Ficus hispida fruit show promise in inhibiting the androgen receptor (AR), a key target in prostate cancer treatment. These compounds could lead to new therapies for this prevalent male malignancy.
Area of Science:
- Natural Products Chemistry
- Computational Drug Discovery
- Oncology
Background:
- Prostate cancer is a leading cause of male cancer deaths.
- The androgen receptor (AR) is crucial for prostate cancer development and progression.
- Targeting AR offers a promising therapeutic strategy.
Purpose of the Study:
- Evaluate therapeutic potential of Ficus hispida phytochemicals.
- Assess their ability to inhibit the androgen receptor (AR).
- Explore new treatments for prostate cancer.
Main Methods:
- Molecular docking to screen Ficus hispida phytochemicals against AR (PDB ID: 5T8E).
- ADMET profiling and PASS online predictions for drug-likeness and anticancer potential.
- 100 ns molecular dynamics (MD) simulations to confirm binding stability.
Main Results:
- Identified five phytochemicals (Nodakenetin, Isowigtheone hydrate, Methyl chlorogenate, 7-Hydroxycoumarin, Gallic acid) with high binding affinity to AR.
- Favorable binding free energy and stable interactions confirmed by MD simulations.
- Validated the potential of these compounds as AR inhibitors.
Conclusions:
- Ficus hispida phytochemicals show significant potential as androgen receptor inhibitors.
- These compounds are promising candidates for developing novel prostate cancer therapeutics.
- Further research can explore their clinical application in prostate cancer treatment.
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