GC-MS/MS Quantification of EGFR Inhibitors, β -Sitosterol, Betulinic Acid, (+) Eriodictyol, (+) Epipinoresinol, and Secoisolariciresinol, in Crude Extract and Ethyl Acetate Fraction of Thonningia sanguinea .
Sameh S ElhadyElsayed A IbrahimMarwa S GodaMohamed S NafieHanan SamirReem M DiriAbdulrahman M AlahdalAma Kyeraa ThomfordAlaa El GindyGhada M HadadJihan M BadrReda F A AbdelhameedPublished in: Molecules (Basel, Switzerland) (2022)
Medicinal plants are widely used in folk medicine to treat various diseases. Thonningia sanguinea Vahl is widespread in African traditional medicine, and exhibits antioxidant, antibacterial, antiviral, and anticancer activities. T. sanguinea is a source of phytomedicinal agents that have previously been isolated and structurally elucidated. Herein, gas chromatography combined with tandem mass spectrometry (GC-MS/MS) was used to quantify epipinoresinol, β -sitosterol, eriodictyol, betulinic acid, and secoisolariciresinol contents in the methanolic crude extract and its ethyl acetate fraction for the first time. The ethyl acetate fraction was rich in epipinoresinol, eriodictyol, and secoisolariciresinol at concentrations of 2.3, 3.9, and 2.4 mg/g of dry extract, respectively. The binding interactions of these compounds with the epidermal growth factor receptor (EGFR) were computed using a molecular docking study. The results revealed that the highest binding affinities for the EGFR signaling pathway were attributed to eriodictyol and secoisolariciresinol, with good binding energies of -19.93 and -16.63 Kcal/mol, respectively. These compounds formed good interactions with the key amino acid Met 769 as the co-crystallized ligand. So, the ethyl acetate fraction of T. sanguinea is a promising adjuvant therapy in cancer treatments.
Keyphrases
- epidermal growth factor receptor
- gas chromatography
- tandem mass spectrometry
- tyrosine kinase
- ultra high performance liquid chromatography
- molecular docking
- high performance liquid chromatography
- ms ms
- mass spectrometry
- anti inflammatory
- advanced non small cell lung cancer
- oxidative stress
- liquid chromatography
- high resolution mass spectrometry
- ionic liquid
- simultaneous determination
- solid phase extraction
- gas chromatography mass spectrometry
- small cell lung cancer
- signaling pathway
- amino acid
- liquid chromatography tandem mass spectrometry
- high resolution
- molecular dynamics simulations
- binding protein
- squamous cell carcinoma
- dna binding
- epithelial mesenchymal transition
- young adults
- computed tomography
- single cell
- papillary thyroid
- pi k akt
- squamous cell
- endoplasmic reticulum stress