Anti-Alzheimer Activity and UHPLC-MS Based Molecular Networking of Pseudobombax ellipticum Cultivars Coupled to Multivariate Data Analysis and In Silico Molecular Docking.

Mohamed, Ahmed S.; Mohamed, Osama G.; El Shamy, Ali M.; El Sakhawy, Fatma S.; Al‐Karmalawy, Ahmed A.; Tripathi, Ashootosh; El Gedaily, Rania A.

doi:10.21608/ejchem.2023.224319.8292

	Anti-Alzheimer Activity and UHPLC-MS Based Molecular Networking of Pseudobombax ellipticum Cultivars Coupled to Multivariate Data Analysis and In Silico Molecular Docking.
Egyptian Journal of Chemistry
Volume 67, Issue 3, March 2024, Page 357-377 PDF (1.96 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2023.224319.8292
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Authors
Ahmed S. Mohamed ¹; Osama G. Mohamed ²; Ali M. El Shamy³; Fatma S. El Sakhawy³; Ahmed A. Al‐Karmalawy⁴; Ashootosh Tripathi²; Rania A. El Gedaily ⁵
¹Department of Pharmacognosy, Faculty of Pharmacy, Cairo University, Kasr Al-Aini St., Cairo 11562, Egypt.
²Natural Products Discovery Core, Life Sciences Institute, University of Michigan, Ann Arbor, MI 48109, USA
³Department of Pharmacognosy, Faculty of Pharmacy, Cairo University, Cairo, Egypt
⁴Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ahram Canadian University, 6th of October City, Giza, Egypt
⁵Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Cairo, Egypt
Abstract
Pseudobombax ellipticum (Kunth) Dugand and the cultivar alba (Hort.) are members of the family Bombacaceae. Their chemical composition is still under investigation. The current study aimed to investigate their chemical compositions, exploring the variations between organs and cultivars and in vitro screening of the anti-Alzheimer activity of their ethanolic extracts against butyryl and acetyl cholinesterases enzymes. Primary phytochemical screening revealed the presence of secondary metabolites of mainly flavonoids, tannins, and terpenoids classes. Total phenolics and flavonoids were quantified in both cultivars; leaves, bark, and flowers as mg gallic acid equivalent /gm extract and mg rutin equivalent/gm extract, respectively. Metabolic profiling of leaves, bark and flowers of both cultivars via UHPLC-HRMS in negative and positive modes resulted in the identification of 89 compounds of different classes, including simple phenols and flavonoids, fatty amides and alcohols, triterpenes, and fatty acids, esters, and triacylglycerols. All of the identified compounds are reported for the first time in Pseudobombax ellipticum. Feature-based Molecular Networking (FBMN) demonstrated the different phytochemical classes and highlighted the major compounds in each class. Principal component analysis (PCA), hierarchical clustering analysis (HCA), and orthogonal partial least squares-discriminant analysis (OPLS-DA) were performed on the MS-data to explore the variance between organs and cultivars and to detect the abundant and unique compounds in each organ. Acetyl and butyryl cholinesterases inhibitory activities of both cultivars; leaves, bark, and flowers were screened at 10 and 100 µg/mL using donepezil as a positive control. All extracts did not inhibit butyryl cholinesterase up to 100µg/mL and showed more than 50% acetyl cholinesterase inhibitory activity at 100µg/mL. Furthermore, selected identified compounds were subjected to a molecular docking study to investigate the binding affinity of the examined compounds toward the acetyl cholinesterase target. These results revealed the chemical richness of Pseudobombax ellipticum cultivars and their probability of managing several health problems.
Keywords
UHPLC-HRMS; metabolite profiling; anti-Alzheimer activity; Pseudobombax ellipticum; molecular networking; multivariate data analysis


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