MOLECULAR DOCKING OF NOVEL COMPOUNDS FROM MYRISTICA FRAGRANS WITH ONCOGENIC PROTEINS-NEW TARGETS FOR ORAL CANCER PREVENTION

Abstract

Background: Globally, oral cancer is the sixth most prevalent cancer. Excessive consumption of alcohol and tobacco can cause oral cancer. Initially it grows slowly then, converted to a middle stage and later it will be identified as fully developed malignancy. Methods: Molecular docking study was conducted based on the chemical nature and similarities of compounds extracted in the plant with target oncogenic proteins EGFR (PDB ID: L858R) and MAPK (PDB ID: 6K731) using Biovia Discovery Studio Client 2021 and Auto dock Vina softwares. After the protein preparation by Biovia Discovery Studio Visualizer, ligands were imported for virtual screening through PyRx. According to the PyRx result and Lipinski’s Rule of Five, 3-O-Methyl-d-glucose, and Squalene demonstrated sub-maximal binding capacity against oncogenic proteins like EGFR, MAPK. Results: The results of molecular docking study between 3-O-Methyl-d- glucose, Squalene and Oncogenic proteins EGFR and MAPK indicate that methyl glucose has effective inhibitory constant (10.5Mm) on EGFR and MAPK, the ligand efficacy was 0.21, while the inhibitory constant for Squalene was 44.99µM with ligand efficacy of 0.20. Moreover, both the compounds were shown to suppress the action of oncogenic proteins by binding and inhibiting the LSY721 site. The same molecules were further docked through Biovia Discovery Studio Client 2021 and the interaction was visualized under PyMol. Conclusion: In silico studies on 3-O-methyl glucose and Squalene found in