Phytochemical constituents, in-vitro anticancer activity and computational studies of Cymbopogon schoenanthus

Abstract

The cytotoxic effects of Cymbopogon schoenanthus L. aerial part ethanol extract were examined against some cancer cell lines, and HUVEC normal cell lines using MTT assay. The ethanolic extract was prepared by ultrasonic-assisted extraction and analyzed by GC-MS and HPLC. The extract was found to be rich in terpene compounds. The extract proved to be highly selective and effective against breast and prostate cancer cell lines (MDA-MB-435, MCF-7, and DU 145) with IC₅₀ as low as 0.7913 ± 0.14, 12.841 ± 0.21, and 30.51 ± 0.18 µg/ml, respectively. In silico modeling was performed to investigate the binding orientation and affinity of the major identified compounds against Polo-like kinase (PLK1 protein) a cancer molecular target using molecular docking and molecular dynamic whereas eudesm-5-en-11-ol, piperitone, and 2,3-dihydrobenzofuran displayed better binding affinity and stability against PLK1 compared to the reference drug. These findings encourage further in vivo studies to assess the anti-cancer effects of C. schoenanthus extract and its components.

Graphical Abstract

Keywords:

• Cymbopogon schoenanthus
• terpenes
• anticancer
• molecular docking
• molecular dynamics

Acknowledgements

The authors are grateful for the participants’ genuine support and take great delight in acknowledging them.

Disclosure statement

The authors declared that there are no conflicts of interest.

Additional information

Funding

Ministry of Higher Education and Scientific Resaerch.