Molecular Docking: A Computational Approach to Predict Protein-Ligand Interactions and Accelerating Drug Discovery

Statins are widely prescribed cholesterol-lowering medications that inhibit HMG- CoA reductase. This study employed molecular docking simulations to investigate the binding modes and energies of Atrovastatin and Fluvastatin to various protein targets. This study contributes to the understanding of statin- protein interactions and may aid in the development of novel statin-based therapeutics. The results revealed varying degrees of binding affinity, with Atrovastatin exhibiting stronger binding energies. Analysis of the docking poses and interaction energies provided valuable insights into the structure- activity relationships of these compounds..