Journal of Biotechnology
Volume 1, No. 1, 2022
Pages 9-36
DOI: 10.36108/jbt/2202.10.0120
Molecular Docking Analysis of Azadirachta Indica Phytocompounds against Androgen Receptor Protein for the Treatment of Prostate Cancer
NA’ABBA, Zaharaddeen Umar *1, DATTI, Iliyasu Gwarzo2, KUMAR, Pankaj Teli 1, SABO Hassan Muhammad2, AUWAL, Muhammad Abdullahi3
1Department of Biological Sciences, Faculty of Science and Technology, Mewar University Chittorgarh. NH-79, Gangarar, Rajasthan 312901, India,
2Department of Bioscience, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor, Malaysia
3 Department of Biochemistry, Faculty of Basic Medical Sciences, Bayero University, Kano, Nigeria
*Corresponding author: Email: zaharaddeenumarnaabba@gmail.com Orcid: https://orcid.org/0000-0002-8990-7084
Abstract
In affluent countries, prostate cancer (PCa), one of the leading causes of male death, continues to be a serious medical burden. Androgen stimulates growth and advancement primarily through the androgen receptor. PCa is thought to include some molecular pathways in its growth and progression. In this work, several bioactive components of the neem plant (Azadirachta indica) were studied using the molecular docking analysis to identify and create novel medicines or inhibitors that can target androgen receptors for the treatment of prostate cancer. Azadirachta indica has been demonstrated to have therapeutic potential in the treatment of cancer. We investigated the molecular interactions of 30 bioactive chemicals in Azadirachta indica leaves against prostate cancer in this work. Androgen receptor protein is implicated in the genesis and progression of prostate cancer. A screening technique was used to perform molecular docking. PyMOL v 1.1r1 and Discovery studio 2020 were used to execute auto dock vina of the PyRx v 0.8 docking software and visualization, respectively. The SwissADME online software was used to assess the hit compounds’ physicochemical attributes. The selected ligands demonstrated good inhibitory action in docking tests with the target proteins. The binding affinities range from -6.0 to -8.5 (kcal/mol) in the docking results of the selected hits, which is greater than the typical medicines employed. Among the identified ligands, Etofenprox had the greatest binding score with the target protein, whereas 4-hydroxystyrene, 3-Methylbenzaldehyde, and Limonene had the lowest binding energy with the target protein.
Keywords: Androgen receptor, Azadirachta indica, Prostate cancer, Virtual screening