Design and Molecular Docking of Antioxidant Lead Compound and its Analogues Acting as Human Tyrosine Kinase Inhibitors

Abstract:Cancer is the 2 leading cause of death in humans. Proteine.g. tyrosine kinaseleads to cancer when become constitutively active due to mutation. So there is a need to develop tyrosine kinase inhibitors to avoid cancer.In the present study the problem of designing an anticancer drug with more efficacies was solved by using computer aided drug designing (CADD). Antioxidants were used as tyrosine kinase inhibitors. Molecular docking studies of antioxidants belonging from different classes were carried out with human target protein having pdbid:2HCK in order to find out the most active antioxidant drug having high inhibitory activity in cancer.Docking of 36 selected ligands, comprised of active drugs for cancer and compounds having anticancer activity, was done with the active site of protein 2HCK and a lead compound was recognized on the basis of hydrogen bonding, hydrophobic and ionic interactions. Three analogues of the lead compound were designed to enhance its activity against cancer. Analogues were docked with protein 2HCK and their interactions showed that they could possess good inhibitory activity against cancer with suitable drug-like properties as compared to other active drugs for cancer and therefore could be recommended for further studies.