Computational Approaches in Drug Design Molecular Docking Studies of Ace Inhibitors on Angiotensine Converting Enzyme

A molecular docking is a computational technique essential in drug design, particularly in predicting how small molecules (ligands) bind to target proteins. It begins with the significance of Computer- Aided Drug Design (CADD) in modern drug discovery and elaborates on its types—Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD). Molecular docking, a key aspect of SBDD, involves predicting how ligands interact with target proteins, crucial in developing treatments for diseases like HIV, where protease inhibitors were created using this approach. The document outlines methodologies like Monte Carlo and fragment-based approaches, along with docking types (rigid, semi-flexible, and flexible). It also highlights tool like AutoDock used for molecular docking studies. A case study involving docking of ACE inhibitors (Captopril, Enalapril, Ramipril) for antihypertensive activity is presented. Results showed promising binding energies, with Captopril exhibiting the highest binding energy at the ACE active site, indicating its effectiveness. The document concludes by discussing the relevance of molecular docking in drug design and its broader applications in industrial and environmental studies.