Jasminum azoricum L. leaves: HPLC-PDA/MS/MS profiling and in-vitro cytotoxicity supported by molecular docking

Abstract

In this study chemical profiling of Jasminum azoricum L. (J. azoricum) using HPLC-PDA/MS/MS and evaluation of its in-vitro cytotoxicity towards the human breast cancer cell line (MCF-7), human colorectal cancer cell (HCT-116) and human hepatocellular carcinoma (Huh-7) cell lines. The viability % was determined by the neutral red uptake assay. The study led to the identification of 37 secondary metabolite; major nine compounds were subjected to virtual docking to determine their role in tumour growth inhibition by controlling apoptosis and cancer cell proliferation using the 3D crystal structure of MST3 ligand protein. Two compounds; sambacoside A and molihauside C, showed high-affinity values of (−9.91, −9.57) kcal/mol against MST3 protein. In silico prediction of absorption, distribution, metabolism, excretion and toxicity (ADMET) was performed and revealed no mutagenicity, no tumorigenicity and non-irritant actions of both compounds, so J. azoricum could be used as a beneficial source for cytotoxic compounds.

Keywords:

• ADMET
• cytotoxicity
• docking
• secoiridoids
• HPLC-PDA-MS/MS
• Jasminum

Acknowledgements

The authors would like to thank Dr. Abdulrahman Mohamed Saleh, al-Azhar University, Cairo, Egypt, (Email: [email protected]) for providing the necessary docking data. The authors would also like to thank Professor Michael Wink and Dr. Mansour Sobeh, Heidelberg University, Germany, for providing the laboratory. facilities to carry out the HPLC-PDA-MS/MS analysis.

Disclosure statement

The authors declare no conflict of interest.