Structural Bioinformatics and Molecular Dynamics Simulations Studies of Cathepsins as a Potential Target for Drug Discovery

Prediction of three-dimensional structure of cathepsins, and molecular dynamics simulations of cathepsin S were studied by interaction with the drug molecule with virtual screening 681,158 compounds from ZINC database. The result of study showed top 1 ranked was obtained with drug molecule ZINC 23215439 reaction with cathepsin S. This demonstrates that the active site of cathepsin S Cys25, His164 and binding site Gln19 and Gly 20 are essential for interactions of cathepsin S-ZINC 23215439 inhibitor complex. Coulomb-SR and Lennard-Jones-SR interactions energy of amino acids and drug molecule ZINC code 23215439 which consisted in active site of cathepsin S have been evaluated.