IN SILICO ANALYSIS OF INHIBITORY ACTIVITY OF PHYTOCOMPOUNDS FROM GARLIC, GREEN TEA, AND LEMON AS POTENTIAL ANTI-CHOLESTEROLEMIC AGENTS USING COMPUTER-AIDED DRUG DESIGN

Abstract

cholesterol levels being a major contributing factor. The enzyme 3-hydroxy-3-methylglutaryl-CoA (HMG-CoA) reductase plays a crucial role in cholesterol biosynthesis, making it a primary target for therapeutic intervention. Although statins are widely used as HMG-CoA reductase inhibitors, their associated side effects necessitate the exploration of safer and more effective alternatives. This study focuses on the in-silico evaluation of phytocompounds derived from natural sources, including garlic (Allium sativum), green tea (Camellia sinensis), and lemon (Citrus limon), as potential inhibitors of HMG-CoA reductase. A total of 29 compounds were retrieved from the PubChem database and screened using computer-aided drug design (CADD) approaches. The protein structure of HMG-CoA reductase (PDB ID: 2P8U) was used for molecular docking studies to evaluate binding affinities and interaction profiles. The results identified flavanol as a lead compound due to its high binding affinity and favorable interactions with the target protein's active site. Additionally, toxicity prediction and pharmacokinetic analysis suggested that selected phytocompounds possess promising drug-like properties with minimal adverse effects. This study highlights the potential of natural plant-derived compounds as alternative therapeutic agents for managing cholesterol levels and reducing the risk of cardiovascular diseases. Further experimental validation is recommended to confirm these findings.