STRUCTURE BASED DRUG DESIGN METHOD: MOLECULAR DOCKING STUDY ON ANDROGENIC RECEPTOR AND PROSTATE SPECIFIC ANTIGEN WITH POTENTIAL LEAD MOLECULES

Abstract

Molecular docking simulations were conducted to analyze the interactions between eight lead molecules with AR and PSA proteins. The lead molecules included Enzalutamide, Abiraterone, Docetaxel, Apalutamide, Cabazitaxel, Bicalutamide, Curcumin, Galeterone, Resveratrol, and Darolutamide. For the Androgen Receptor (AR), Enzalutamide displayed the most favorable docking energy of -10.96Kcal/mol, followed by Galeterone (-10.52Kcal/mol) and Darolutamide (-9.97Kcal/mol). The binding affinities of these compounds to AR suggest potential inhibitors. On the other hand, resveratrol exhibited the strongest interaction with the AR protein (-8.02Kcal.mol) among the natural compounds studied (Resveratrol and Curcumin). In the case of Prostate Specific Antigen (PSA), Abiraterone showed a docking energy of -9.14 kcal/mol, indicating a potential interaction with PSA. The docking results suggest that Enzalutamide, Galeterone, and Darolutamide, hold promise as potential inhibitors for the Androgen Receptor in prostate cancer treatment. Abiraterone, Enzalutamide, Apalutamide ligands shown a significant interaction on Prostate Specific Antigen, hinting at its potential as a dual-target agent.

Keywords

• androgenic receptor
• prostate specific antigen
• docking
• enzalutamide
• abiraterone
• apalutamide
• galeterone
• ligands
• van der waals interactions