Evaluation of new drug ingredients affecting prostate specificantigen (PSA) protein concentration in prostate cancer treatment using molecular modeling methods study

Experimental and clinical studies have been conducted on drugs such as Apalutamide, Docetaxel, Enzalutamide, Olaparib, Lutetium-177 (177Lu)-PSMA-617, green tea, curcumin, ginseng and studies are being carried out to eliminate prostate cancer. The molecular interaction between prostate specific antigen (PSA) and the target drug needs to be explained. It is envisaged that molecular modeling, which may be an alternative solution to prostate cancer with a natural agent or drug, will reveal this and shed new light on science. Firstly, the relationship between clinical drugs used in the literature and PSA will be revealed by docking. After explaining the molecular settlement between natural agents and PSA, the most favorite of these models will be selected and its thermodynamic properties will be analyzed by molecular dynamics simulation with Gromacs. The most favorite of these simulations will be presented in comparison with the Swiss model and docking results.