Background: Cancer is a disease that involves the abnormal gowth of the cell. After growing uncontrollably in continuation, it influences and grows in other parts of the body as well[1,2]. Benign types of Tumors doesn’t invade other body parts whereas Malignant Tumor support spreading and invading other parts of the body[3]. The main objective of this work is to use Molecular Docking method to develop a drug for the treatment of Cancer. Methods: Docking was used to dock all the selected ligands with target protein i.e., DNMT1. The selected ligands were Thiophene, Sulfonamides, Chalcone, and Nitroimidazole. PyRx Software was used for the purpose of virtual screening to check various properties of these selected ligands like the Binding Affinity, RMSD (Lower Bound), RMSD (Upper Bound) etc. PyRx and SwissADME both softwares were used for finding out the Drug Likeliness of every compound and to find out the best Compound to be docked with the target protein. Chalcone was found to be the best compound for Cancer treatment having least binding affinity.Results: Molecular Docking of Chalcone with DNMT1 protein was performed with the help of AutoDock Vina Software. Output showed 9 positions of different binding affinities and RMSD values (both Lower Bound and Upper Bound). Furthermore, the visualization of results was done with the help of PyMOL Software.Conclusion: According to this study, Chalcone was the only compound from selected ligands that may be used to treat Cancer. Chalcone may act as a promising drug for cancer treatment in future perspectives.
AutoDock Vina, DNMT1, Molecular Docking, Thiophene, Chalcone, Sulfonamides, Nitroimidazole
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