LC/MS-Based Metabolomics Reveals Chemical Variations of Two Broccoli Varieties in Relation to Their Anticholinesterase Activity: In vitro and In silico Studies

Rana M Ibrahim; Riham A El-Shiekh; Osama G Mohamed; Ahmed A Al-Karmalawy; Ashootosh Tripathi; Passent M Abdel-Baki

doi:10.1007/s11130-024-01161-2

LC/MS-Based Metabolomics Reveals Chemical Variations of Two Broccoli Varieties in Relation to Their Anticholinesterase Activity: In vitro and In silico Studies

Plant Foods Hum Nutr. 2024 Apr 12. doi: 10.1007/s11130-024-01161-2. Online ahead of print.

Authors

Rana M Ibrahim¹, Riham A El-Shiekh², Osama G Mohamed^{1

3}, Ahmed A Al-Karmalawy^{4

5}, Ashootosh Tripathi^{3

6}, Passent M Abdel-Baki⁷

Affiliations

¹ Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Kasr-El-Ainy Street, Cairo, 11562, Egypt.
² Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Kasr-El-Ainy Street, Cairo, 11562, Egypt. riham.adel@pharma.cu.edu.eg.
³ Natural Products Discovery Core, Life Sciences Institute, University of Michigan, Ann Arbor, MI, 48109, USA.
⁴ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, 34518, New Damietta, Egypt.
⁵ Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ahram Canadian University, 6th of October City, Giza, 12566, Egypt.
⁶ Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, Ann Arbor, MI, 48109, USA.
⁷ Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Kasr-El-Ainy Street, Cairo, 11562, Egypt. passent.mohamed@pharma.cu.edu.eg.

PMID: 38607508
DOI: 10.1007/s11130-024-01161-2

Abstract

Broccoli is commonly consumed as food and as medicine. However, comprehensive metabolic profiling of two broccoli varieties, Romanesco broccoli (RB) and purple broccoli (PB), in relation to their anticholinergic activity has not been fully disclosed. A total of 110 compounds were tentatively identified using UPLC-Q-TOF-MS metabolomics. Distinctively different metabolomic profiles of the two varieties were revealed by principal component analysis (PCA). Furthermore, by volcano diagram analysis, it was found that PB had a significantly higher content of phenolic acids, flavonoids, and glucosinolates, indicating the different beneficial health potentials of PB that demonstrated higher antioxidant and anticholinergic activities. Moreover, Pearson's correlation analysis revealed 18 metabolites, mainly phenolic and sulfur compounds, as the main bioactive. The binding affinity of these biomarkers to the active sites of acetyl- and butyryl-cholinesterase enzymes was further validated using molecular docking studies. Results emphasize the broccoli significance as a functional food and nutraceutical source and highlight its beneficial effects against Alzheimer's disease.

Keywords: Alzheimer’s disease; Food analysis; Metabolomics; Molecular docking; UPLC-Q-TOF-MS.