MOLECULAR DOCKING OF NOVEL COMPOUNDS FROM MYRISTICA FRAGRANS WITH ONCOGENIC PROTEINS-NEW TARGETS FOR ORAL CANCER PREVENTION
Keywords:
Oral cancer prevention,, Myristica fragrans,, O-3-Methyl glucose, In-silico, EGFR,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
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Vangoori Y et al. International Research Journal Of Pharmacy, 2023, 14:01:10-16.
Myristica fragrans revealed that these compounds potentially inhibit the progressive activity of oncogenic
proteins (EGFR, MAPK) in oral cancer.
