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Abstract

IN SILICO ANTICANCER ACTIVITY PREDICTION OF PYRIMIDINE DERIVATIVES

V. V. Dudhabale*, M. T. Mohite and K. V. Chandgude

ABSTRACT

Cancer is described as the uncontrolled growth of abnormal cells. The outcome of anticancer therapy is chiefly depending upon electivity of targets. Many targets for the treatment of cancer cells are available namely stem cells, protein coupled receptors, ErbB receptors, growth factor, fibroblast growth factor. The protein ligand interactions play a significant role in structural steroid hormones, proteases, protein kinase, vascular endothelial growth factors, transforming based drug designing. In our present research work, we have chosen Angiogenin, vascular endothelial growth factors, transforming growth factors, fibroblast growth factor as targets to screen our proposed chemical structures of evaluation of anticancer activity. Using the docking software, depending on the energy values we have to identify the best drug analogues that have great binding efficiency towards targets. Several modifications have to be made to the probable functional groups which are interacting with receptor molecules. Analogues of the drug molecules are prepared using ACD chemsketch and docking. Starting material, (2-Amino Pyrimidine) is a potent anticancer drug. The Pyrimidine and its various derivatives have various pharmacological activities including anticancer, antitubercular, antibacterial and antimicrobial. These activities are confirmed in various research projects by using many evaluation factors viz., in-vitro and in-vivo evaluations. We have studied our drug on following targets by using computer-based drug designing approach i.e., MOLECULAR DOCKING by using Mcule dock software and further the activity is confirmed by the in-vitro anti-cancer study on human colon cancer cell line for the compound 4C by MTT assay technique.

Keywords: Insilco drug designing, anticancer activity, Chalcones, Michael adduct, Molecular docking, In-vitro anticancer activity.


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