In Silico Screening and Molecular Dynamics Simulation of Seaweed-Derived Peptides as ACE Inhibitors

This project employs computational chemistry approaches including virtual screening, molecular docking, and molecular dynamics (MD) simulations to evaluate seaweed-derived peptides as potential inhibitors of Angiotensin-I Converting Enzyme (ACE). Key Highlights: - High-throughput virtual screening of peptide libraries - Molecular dynamics simulations up to 100 ns - Binding free energy calculations (MM-PBSA/GBSA) - Comparison with known ACE inhibitors (Captopril, Enalapril) - ADMET and toxicity prediction - Root Mean Square Deviation (RMSD) and fluctuation analysis The findings suggest several promising peptide candidates that warrant further experimental validation as natural antihypertensive agents.