Aim: The current work performed is a target based approach for drug therapy. This strategic approach was tested for the selected diseases such as Psychology and Epilepsy disorder. Methods: The advanced software tools and database are used to perform molecular modeling and drug docking studies. Results/Discussion: In the present investigation, our focus was primarily on drug molecular properties like thermostats, Vander walls interaction etc., in protein-ligand docking interactions energy plays a vital role in binding affinities. The Molecular drug docking results are validated based on the Vaderwall’s interaction and free binding energies between the de novo Ligand and protein receptors. Conclusion: The results obtained from the investigation would have a scope for drug designing in the future. We suggest that the (targets) is the best drug candidate for Psychological Disorder. In this project, we strongly conclude that the above results would be very useful in Drug Designing, Pharmacology and Pediatric Neurology studies.