The development of new and safer drugs is based on the use of existing physical and information resources. Furthermore, the tremendous development of the new generation of simulation techniques and advanced computer hardware provides high computing power and various molecular modeling or computational chemistry approaches over the last decade to simulate, predict, and analyze the properties and behaviors of molecules on an atomic level to perform virtual drug screening for novel drug compounds. By these computational screening, synthesized compounds are showing Testosterone 17β-dehydrogenase (NADP+) Inhibitor activity on 5EN4 and 5ICM enzymes. In that C1 and C5 are having minimum energies with 5EN4 and 5ICM where as C2 and C6 are with 4HMN and 5EN4.