ABSTRACT
A gland called the prostate is only present in males. It generates some of the fluid that is present in semen. The gland that makes seminal fluid is about the size of a walnut. When cells in the prostate gland begin to grow out of control, prostate cancer develops. This investigation was made in order to determine whether certain plant compounds in Nigeria could be used therapeutically to treat prostate cancer. Computational studies were performed to determine the binding affinities, ligand-receptor interactions, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) characteristics of diverse plant components utilizing a variety of web servers and software. Each plant's constituents had a distinct affinity for the androgen receptor. Genistein, with PubChem CID 5280961, exhibits the highest binding affinity of -9.2 Kcal/mol for the androgen receptor. This phytochemical constituent is present in the plants, Allium sativum and Ocimum gratissimum. Beta-Amyrin, with PubChem CID 73145, exhibits the highest binding affinity of -13.4Kcal/mol. It is present in the plant, Pygeum africanum. Apigenin, with PubChem CID 5280443, exhibits the highest binding affinity of -8.7Kcal/mol for the androgen receptor among the phytochemical constituents of Brassica oleracea, Xylopia aethiopica and Daucus carota. Other constituents of these plants also interacted with the amino acid residues of the androgen receptor (1Z95) with high binding affinities. While some of the constituents of the various plants projected absorption, distribution, metabolism, excretion and toxicity (ADMET) properties were good, others needed lead optimization to change their expected ADMET values while retaining their biological activity. With further experimental research, these various plant constituents may be further explored as potential novel drug candidates for the treatment of prostate cancer.
