Molecular Docking Analysis of Azadirachta Indica Phytocompounds against Androgen Receptor Protein for the Treatment of Prostate Cancer
Zaharaddeen Umar NA’ABBA, Iliyasu Datti Gwarzo, Pankaj Teli KUMAR, Hassan Muhammad SABO, Muhammad Abdullahi AUWAL · 2022
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.