Computational molecular docking studies on anticancer drugs

Objective: Cancer can be described as the uncontrolled growth of abnormal cells. Lung cancer is\udone of the commonest malignant neoplasms all over the world. Oncogenic fusion genes consisting\udof EML4 and anaplastic lymphoma kinase (ALK) are present in non-small-cell lung cancers,\udrepresenting 2 to 7% of such tumors. ALK proteins play a vital role in deactivating the apoptosis\udprocess in cancer disease. Some of the most commonly used non-small-cell lung cancers\uddrugs are Crizotinib, Sunitinibmalate, Tandutinib etc..., Non-small-cell lung cancer Cells need\udanaplastic lymphoma kinase (ALK) to cell growth and proliferation the role of ALK in malignant\udproliferation and as a valid drug target. These drugs mainly work against the effects of ALK on\udthese cells. Methods: The Protein- Ligand interaction plays a significant role in structural based\uddrug designing. In our research work we have taken the Human anaplastic lymphoma kinase (ALK)\udand the commercially available drugs against non-small-cell lung cancer. The ALK was docked\udto the above said drugs and the energy value obtained as follows Crizotinib(-9.86), Sunitinib\udmalate(-8.26), Tandutinib(-8.05) using the Argus Lab docking software. Results: Depending on\udthe energy values we have chosen the best two drugs they are Crizotinib(-9.86) and Sunitinib\udmalate(-8.26). We tried to improve the binding efficiency and steric compatibility of the two\uddrugs namely Crizotinib(-9.86) and Sunitinib malate(-8.26). Several modifications were made to\udthe probable functional groups which were interacting with the receptor molecule. Analogs of\udthis drug molecule were prepared using ACD ChemSketch and docked using Argus Lab docking\udsoftware. Conclusions: Crizotinib Analog 2 and Sunitinib malate analog 1 were detected with\udsignificant energy values and probable lead molecules. The Modified drugs was sketched using\udChemsketch were found to be better than the conventional drugs available. Further from this\udwork we can improve the steric compatibility and then ADME/T properties of the Analogs can be\udanalyzed using Inslico ADME/T tools available