COMPUTATIONAL ANALYSIS OF COMPOUNDS FROM OCIMUM SANCTUM FOR ANTICANCER ACTIVITY AGAINST ORAL SQUAMOUS CELL CARCINOMA

Ariya Ss; Baby Joseph; Santhanam Viijayasri; Waheeta Hopper

doi:10.22159/ajpcr.2019.v12i1.28575

Authors

Ariya Ss Department of Biotechnology, Hindustan Institute of Technology and Science, Chennai, Tamil Nadu, India. http://orcid.org/0000-0002-4439-3366
Baby Joseph Department of Research, Hindustan Institute of Technology and Science, Chennai, Tamil Nadu, India.
Santhanam Viijayasri Department of Biotechnology, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, India.
Waheeta Hopper Department of Biotechnology, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, India.

DOI:

https://doi.org/10.22159/ajpcr.2019.v12i1.28575

Keywords:

Ocimum sanctum, Phytochemicals, Oral squamous cell carcinoma, Epidermal growth factor receptor, Docking, Binding energy and Lipinski rule

Abstract

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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Author Biographies

Ariya Ss, Department of Biotechnology, Hindustan Institute of Technology and Science, Chennai, Tamil Nadu, India.

Ph.D. Research Scholar'

Department of Biotechnology

Baby Joseph, Department of Research, Hindustan Institute of Technology and Science, Chennai, Tamil Nadu, India.

Dean Research,

Department of Research.

Santhanam Viijayasri, Department of Biotechnology, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, India.

Department of Biotechnology,
Faculty of Engineering & Technology

Waheeta Hopper, Department of Biotechnology, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, India.

Professor,

Department of Biotechnology,

Faculty of Engineering & Technology,

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