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ABSTRACT
Prostate cancer is a disease characterized by uncontrolled growth of cells within the prostate gland, a walnut-sized organ surrounding the urethra just below the bladder in males. Prostate cancer can currently be treated with different medications. Bicalutamide which belong to the class of antiandrogen was used in this study as the standard ligand for comparative analysis. Also many medicinal plants have been found useful in the management of prostate cancer. This study is aimed at evaluating the therapeutic potentials of the phytoconstituents present in Melissa officinalis, Bryophyllum pinnatum, Plumbago zeylanica, Hypoxis hemerocalidea, Capsicum fructenscens and Arum palaestinum. Phytoconstituents present in these plants were obtained from literature sources, their 2D and 3D SDF structures were obtained from PubChem. The protein target Androgen receptor (1Z95) was obtained from Protein Data Bank and prepared using Chimera afterwards molecular docking was done using PyRx. Post-docking analysis was done using Bio-discovery studio 2.0 and ADMET profiling was done using the SwissADME web server, admetsar webserver and ProTox-II virtual lab. Three (3) of the phytoconstituents present in Melissa officinalis, Four (4) of the phytoconstituents present in Bryophyllum pinnatum, Fourteen (14) of the phytoconstituents present in Plumbago zeylanica, Five (5) of the phytoconstituents present in Hypoxis hemerocalidea, Nine (9) of the phytoconstituents present in Capsicum fructenscens, and Fourteen (14) of the phytoconstituent present in Arum palaestinum all had binding affinity values ≤ -7 against the target protein. On completion of ADMET profiling and post-docking analysis of these ligands, it was shown that some of these ligands are potential lead compounds and sources of new drugs for the treatment of prostate cancer. However, further research need to be done to validate these results using Molecular Dynamics Simulation.
