Untargeted metabolomics approach based on UPLC-ESI-QTOF-MS/MS and evaluation of antioxidant and cytotoxic activities of Nepeta deflersiana Schweinf. ex Hedge supported by molecular modeling and ADMET analysis

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-02-15 DOI:10.1016/j.molstruc.2025.141767

Ines El Mannoubi , Mozaniel Santana de Oliveira , Seham H. Bashir , Nuha M. Alghamdi , Suada Alsaied Mohamed , Ashraf N. Abdalla , Hedia Chaabane , Souhir Abid , Kaiss Aouadi , Adel Kadri

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引用次数: 0

Abstract

Nepeta deflersiana is a traditional medicinal plant in Saudi Arabia, recognized for its therapeutic properties. This study aimed to identify the phytochemicals present in its crude extract and five fractions, and repectively, evaluate their antioxidant potential using DPPH and ABTS assays, and assess their cytotoxicity against human breast adenocarcinoma (MCF-7) and colorectal adenocarcinoma (HT-29, SW-480) cell lines. In addition, ultra-high performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was applied for metabolomic profiling of the most potent extract. The results showed significant total phenolic (30.58 ± 0.10 mg GAE/g) and flavonoid (26.30 ± 1.06 mg rutin equivalent/g) contents in the crude extract. The aqueous fraction exhibited the strongest antioxidant activity, with IC50 values of 0.256 ± 0.006 mg/mL (DPPH) and 1.225 ± 0.010 mg/mL (ABTS). It also demonstrated notable cytotoxic effects, particularly against MCF-7 (5.92 ± 0.29 μg/mL) and HT-29 (4.83 ± 0.87 μg/mL) cell lines. UPLC-QTOF-MS/MS analysis identified 35 compounds, including phenolics, flavonoids, amino acids, and peptides. Subsequently, molecular docking analysis of the major identified bioactive compounds with anticancer targets confirmed strong binding affinities. ADMET assessement of key bioactive compounds revaeled favorable pharmacological profiles and good drug-likeness properties. These findings highlight N. deflersiana as a promising natural source for anticancer drug development.

Molecular docking studies supported the cytotoxicity findings

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.