Many useful clues for drug design can be achieved through molecular docking studies (see, e.g., [24, 27, 43, 44, 45, 46] ). In order to gain even more useful information in this regard, the novel drug design algorithm called ''Core Hopping'' [33] was used in this study that has the function to perform both the fragment-based replacing and molecular docking. Such method is particularly useful for de novel drug design because it can improve the activity of the template, which was ZINC01602230 compound in this study. As a lead compound screened out from the drug-like database, the template was taken as an initial structure to subject to optimization via the core hopping method by finding the optimal cores that are attached to the scaffold part of the template in binding with the protein receptor.