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

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 −9.98, −9.51, and −9.45 and binding energies (kcal/mol) of −42.63, −48.28, and −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.

Downloads

Download data is not yet available.

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,

References

Sridhar PG, Harikiran L, Appa RA, Narsimha RY. Evaluation of anticancer activity of dikamaliartane-a, a cycloartane isolated from dikamalia, a gum resin. Int J Pharm Pharm Sci 2012;4:501-4.

Gayathri R, Anuradha V, Vishnupriya V, Mallika J. Anticancer study of Myristica fragrans houtt. (MACE) extract on 4-nitroquinoline-1-oxide-induced oral cancer in rats. Asian J Pharm Clin Res 2018;11:189-92.

Ribeiro FA, Noguti J, Oshima CT, Ribeiro DA. Effective targeting of the epidermal growth factor receptor (EGFR) for treating oral cancer: A promising approach. Anticancer Res 2014;34:1547-52.

Vanessa FB, Frederico O, Gleber N, SiÌlvia FS, Rafael MR, Maria CF. EGFR status in oral squamous cell carcinoma: Comparing immunohistochemistry, FISH and CISH detection in a case series study. BMJ Open 2013;3:e002077.

Ashish M, Balasundari S, Mala K, Arun S, Abhishek S, Ashutosh A. Epidermal growth factor receptor protein: A biological marker for oral precancer and cancer. J Dent Surg 2014;158709:1-7.

Ashraf K, Mark J. Jameson. The EGFR inhibitor gefitinib enhanced the response of human oral squamous cell carcinoma to cisplatin in vitro. Drugs R D 2017;17:545-55.

Mainasara MM, Abu Bakar MF, Linatoc AC. Malaysian medicinal plants’ potential for breast cancer therapy. Asian J Pharm Clin Res 2018;11:101-17.

Prakash P, Neelu G. Therapeutic uses of Ocimum sanctum Linn (Tulsi) with a note on eugenol and its pharmacological actions: A short review. Indian J Physiol Pharmacol 2005;49:125-31.

Chil NI, Escalona AJ, Berenguer RC, Mendonça PM, Mateo PK, Dutok SC, et al. Chemical composition and toxicity of Ocimum sanctum L. Var. Cubensis essential oil up-growing in the eastern of Cuba. Int J Pharmacogn Phytochem Res 2017;9:1021-8.

Dev1 N, Das AK, Hossain MA, Rahman SM. Chemical compositions of different extracts of Ocimum basilicum leaves. J Sci Res 2011;3:197-6.

Priyabrata P, Pritishova B, Debajyoti D, Sangram KP. Ocimum sanctum Linn. A reservoir plant for therapeutic applications: An overview. Pharmacogn Rev 2010;4:95-5.

Bano N, Ahmed A, Tanveer M, Khan GM, Ansari MT. Pharmacological evaluation of Ocimum sanctum. J Bioequiv Availab 2017;3:387-92.

Devesh T, Sah AN, Pandey HK, Meena HS. A review on phyto constituents of Ocimum (Tulsi). Int J Ayurvedic Med 2012;3:1-9.

Verma S. Chemical constituents and pharmacological action of Ocimum sanctum (Indian holy basil-Tulsi). J Phytopharmacol 2016;5:205-7.

Sumit N, Rana AC, Vinita T, Shaveta G, Ramica S. Review on chemical constituents and pharmacological action of Ocimum kilimandscharicum. Indo Glob J Pharm Sci 2011;1:287-93.

Dukes CE. Phytochemical and Ethnobotanical Databases. Available from: http://www.ars-grin.gov/duke.

Kim S, Thiessen PA, Bolton EE, Chen J, Fu G, Gindulyte A, et al. PubChem substance and compound databases. Nucleic Acids Res 2016;44:1202-13.

Pence HE, Williams A. Chemspider. An online chemical information resource. J Chem Educ 2010;87:1123-4.

Zhu SJ, Zhao P, Yang J, Ma R, Yan XE, Yang SY, et al. Structural insights into drug development strategy targeting EGFR T790M/ C797S. Oncotarget 2018;10:9-17.

Sastry GM, Matvey AT, Day RA, Woody S. Protein and ligand preparation: Parameters, protocols, and influence on virtual screening enrichments. J Comp Aid Mol Des 2013; 3:221-34.

Noeris KS, Roberto N, Woody S. Novel method for generating structure-based pharmacophores using energetic analysis. J Chem Inf Mod 2009;49:2356-68.

Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2011;46:3-26.

Lipinski CA. Lead-and drug-like compounds: The rule-of-five revolution. Drug Disc Today Technol 2004;1:337-41.

Dixon JS, Blaney JM. Docking Predicting the Structure and Binding Affinity of Ligand Receptor Complexes in Designing Bioactive Molecules. In: Martin YC, Willet P, editors. Washington: American Chemical Society; 1998. p. 175-97.

Stahl M. Structure-based library design in virtual screening for bioactive molecules. In: Schneider G, Boehm HJ, editors. Virtual Screening for Bioactive Molecules. 2nd ed. Weinheim: VCH; 2000. p. 229-59.

Muegge I, Rarey M. Small molecule docking and scoring. In: Lipkowitz KB, Boyd DB editors. Reviews in Computational Chemistry. 2nd ed. New York: VCH; 2001. p. 1-12.

Tuorkey MJ. Molecular targets of luteolin in cancer. Eur J Cancer Prev 2016;25:65-76.

Tjioe KC, Tostes OD, Gavard J. Luteolin impacts on the DNA damage pathway in oral squamous cell carcinoma. Nutr Cancer 2016;68:838-47.

Yang SF, Yang WE, Chang HR, Chu SC, Hsieh YS. Luteolin induces apoptosis in oral squamous cancer cells. J Dent Res 2008;87:401-6.

Miao Qi, Pengfei Li, Yihong Z, Huanjie S. Apigenin in cancer therapy: Anti-cancer effects and mechanisms of action. Cell Biosci 2017;7:1-16.

Zhang J, Liu D, Huang Y, Gao Y, Qian S. Biopharmaceutics classification and intestinal absorption study of apigenin. Int J Pharm 2012;436:311-7.

Maggioni D, Garavello W, Rigolio R, Pignataro L, Gaini R, Nicolini G. Apigenin impairs oral squamous cell carcinoma growth in vitro inducing cell cycle arrest and apoptosis. Int J Oncol 2013;43:1675-82.

Masuelli L, Marzocchella L, Quaranta A, Palumbo C, Pompa G, Izzi V, et al. Apigenin induces apoptosis and impairs head and neck carcinomas EGFR/ErbB2 signalling. Front Biosci 2011;16:1060-8.

Published

07-01-2019

How to Cite

Ss, A., B. Joseph, S. Viijayasri, and W. Hopper. “COMPUTATIONAL ANALYSIS OF COMPOUNDS FROM OCIMUM SANCTUM FOR ANTICANCER ACTIVITY AGAINST ORAL SQUAMOUS CELL CARCINOMA”. Asian Journal of Pharmaceutical and Clinical Research, vol. 12, no. 1, Jan. 2019, pp. 168-72, doi:10.22159/ajpcr.2019.v12i1.28575.

Issue

Section

Original Article(s)