COMPUTATIONAL ANALYSIS OF COMPOUNDS FROM OCIMUM SANCTUM FOR ANTICANCER ACTIVITY AGAINST ORAL SQUAMOUS CELL CARCINOMA
Objective: The objectives of this research are to identify the potentials of active phytochemicals from Ocimum sanctum as anticancer agents, by inhibiting the epidermal growth factor receptor (EGFR), one of the highly expressed proteins inducing metastasis in oral squamous cell carcinoma (OSCC) as well as other cancers.
Methods: The phytochemicals found in O. sanctum were identified and downloaded from online chemical databases. The target protein was retrieved from the Protein Data Bank. Virtual screening using glide protocols of high throughput virtual screening and molecular docking using standard precision and extra precision (XP) were carried out. The binding energies and the important physicochemical properties of the compounds were also determined.
Results: A total number of 210 compounds from O. sanctum were screened against EGFR. Lipinski rule was followed to find the compounds with favorable drug absorptive properties. The shortlisted compounds, namely luteolin, apigenin, and isothymusin, possess high Glide scores (kcal/mol) of âˆ’9.98, âˆ’9.51, and âˆ’9.45 and binding energies (kcal/mol) of âˆ’42.63, âˆ’48.28, and âˆ’44.95, respectively.
Conclusion: Among the three compounds, Isothymusin was not yet been reported to posess anticancer activity. Our study suggest this compound as a potential chemotherapeutic agent for treating OSCC. They function by inhibiting the activity of metastasis - inducing protein EGFR.
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