Chemical Composition, In vitro and In silico evaluation of essential oil from Ocimum tenuiflorum and Coriandrum sativum Linn for lung cancer

Bhim Singh; Kumari Sunita Prajapati; Amit Kumar; Shivam Patel; Shashank Kumar; Vikas Jaitak

doi:10.2174/1573409920666230831144716

Chemical Composition, In vitro and In silico evaluation of essential oil from Ocimum tenuiflorum and Coriandrum sativum Linn for lung cancer

Curr Comput Aided Drug Des. 2023 Aug 31. doi: 10.2174/1573409920666230831144716. Online ahead of print.

Authors

Bhim Singh¹, Kumari Sunita Prajapati², Amit Kumar¹, Shivam Patel¹, Shashank Kumar², Vikas Jaitak¹

Affiliations

¹ Department of Pharmaceutical Sciences & Natural Products, Central University of Punjab, Ghudda, Bathinda, 151401.
² Department of Biochemistry, Central University of Punjab, Bathinda 151401, Punjab, India.

PMID: 37653637
DOI: 10.2174/1573409920666230831144716

Abstract

Background: Medicinal plants play an essential role in everyday life; plants highly contain therapeutic phytoconstituents commonly used to treat various diseases. This paper discusses the Chemical composition, In vitro antiproliferative activity and In silico study of essential oil extracted from Ocimum tenuiflorum (family Lamiaceae), and Coriandrum sativum (family Apiaceae).

Objective: In present study GC-MS was used to identify the chemical constituents from O. tenuiflorum and C. sativum. In vitro antiproliferative activity was performed on A549 cancer cell lines. In silico study was performed by Schrodinger's maestro software to identify chemical constituents in both plants as potential EGFR inhibitors for the treatment of lung cancer.

Methods: The essential oil was extracted by hydro distillation from aerial parts of O. tenuiflorum and C. sativum. The volatile oil sample was analyzed by (GC-MS) Gas Chromatography-Mass Spectrometry. Different chemical constituents were identified based on the retention index and compared with the NIST library. The oil samples from O. tenuiflorum and C. sativum was also evaluated for antiproliferative activity against human lung cancer A549 cell lines. In silico study was performed by Schrodinger maestro software against EGFR (PDB ID 5HG8).

Result: O. tenuiflorum essential oil contains Eugenol (42.90%), 2-β-Elemene (25.98%), β-Caryophyllene (19.12%) are the major constituents. On the other side, C. sativum contains n-nonadecanol-1 (16.37%), decanal (12.37%), dodecanal (12.27%), 2-Dodecanal (9.67%), Phytol (8.81%) as the major constituents. Both the oils have shown in vitro antiproliferative activity against human lung cancer cell lines A549 having IC50 values of 38.281µg/ml (O. tenuiflorum) and 74.536 µg/ml (C. sativum). Molecular interactions of constituents hydro distilled from two oils was analysed by schrodinger maestro software against EGFR (PDB ID 5HG8).

Conclusion: The oil sample extracted from O. tenuiflorum showed more antiproliferative activity than C. sativum. In silico study showed that two chemical constituents, namely di-isobutyl phthalate (-7.542kcal/mol) and dibutyl phthalate (-7.181kcal/mol) from O. tenuiflorum and one diethyl phthalate (-7.224 kcal/mol) from C. sativum having more docking score than standard Osimertinib which indicates the effectiveness of oils for lung cancer.

Keywords: : Lung cancer; Coriander sativum; EGFR; Ocimum tenuiflorum; in sil; in vitro.