Objective: Cancer is the one of the most dreadful in worldwide, the research on different kinds of cancer is still ongoing in many places of world. The most important crucial important of this current study in cancer to check the inhibition of cell growth using the Insilco tools before in vivo study of the chemically synthesized products. Methods: In this current study ortho or Meta substituted aldehydes derivatives were virtually screened using theoretical drug likeness rule further, synthetically designed ligand and protein were optimized before molecular docking. Results: The stability energy of the protein was found to be -85.3427Kcal/mol. All the 10 compounds obeys Lipinski's rule of 5, was taken for the receptor-ligand interaction studies. Hence, the interaction was found in between the three compounds such as Cmp2, Cmp3 and Cmp10 with dock score of 90.35, 89.50 and 87.375 respectively. Conclusion: Thus, among ten substituted aldehyde derivatives only three compounds cmp2, cmp3 with functional group of OCH3 and cmp10 with functional group Br shows good binding with crucial amino acid in active site of aurokinase. © 2014 Elsevier B.V., All rights reserved.