To Study the Effect of Harmine Against DNMT1 for the Treatment of Cervical Cancer Through Molecular Docking Studies (Research Article)

Author(s): Neeraj Vaishnav, Noopur Khare, Pawan Kumar Katariya and Abhimanyu Kumar Jha

Abstract: Background: Cervical cancer is one of the most common type of cancer which is found in women and it is the third most death-causing cancer in the world. It mostly occurs due to epigenetic changes. According to previous research, the DNMT1 acts as a factor for enhancing cervical cancer. This study aimed to inhibit the expression of the DNMT1 by secondary metabolites with the help of molecular docking for the treatment of cervical cancer. Methods: All studies were based on molecular docking. Docking was carried out between all the ligands and target protein DNMT1 (PDB ID: 4WXX) with the help of docking software. We selected some natural compounds as ligand like Harmine, Alpha spinasterol, Myrcene, Alloxan, and Vasicinone and DNMT1 (PDB ID: 4WXX) as a target protein. After the protein preparation by Biovia Discovery Studio Visualizer we imported all the ligand in PyRx software for virtual screening. According to the PyRx result and Lipinski’s Rule of Five, Harmine was the best compound against DNMT1 with its minimum binding energy. Results: The Biovia Discovery Studio Client 2020 and AutoDock Vina software were used for the molecular docking between Harmine and receptor protein DNMT1 (PDB ID: 4WXX). The result showed 9 poses with different binding affinity, Root means square deviation Lower Bound (RMSD LB) and Root mean square deviation Upper Bound (RMSD UB). The same molecules were further docked through Biovia Discovery Studio Client 2020 and the interaction was visualized under PyMol. Conclusion: According to the in silico study, Harmine was the only compound which can inhibit the activity of DNMT1 (PDB ID: 4WXX). So in the further studies, Harmine can be a promising drug for the treatment of cervical cancer after its in vitro and in vivo studies.

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