Profiling of acetylcholinesterase inhibitory alkaloids from some <i>Crinum</i>, <i>Habranthus</i> and <i>Zephyranthes</i> species by GC–MS combined with multivariate analyses and <i>in silico</i> studies release_rqhy2jy5t5ccnfcptc5q67cp3u

Abstract

Acetylcholinesterase (AChE) inhibitors remain the class of drugs used for the treatment of Alzheimer disease (AD). For the aim of discovering new sources of potent AChE inhibitors, a combined AChE-inhibitory activity together with alkaloid profiles by GC-MS, combined with multivariate statistical analysis for biomarkers determination and <i>in silico</i> studies were attempted. Strategy was applied on leaves, roots and bulbs of six aquatic and terrestrial Amaryllidaceae species. Thirty alkaloids were identified and the AChE inhibitory activities of the extracts were tested by <i>in-vitro</i> Ellman method. Principal bioactive markers were discovered by correlating AChE inhibitory activity with chemical fingerprints via PLS and OPLS modeling which revealed that galanthamine, lycoramine, caranine, tazettine and <i>N</i>-demethylgalanthamine were the most bio-significant markers. Furthermore, the molecular docking was performed to illustrate binding orientations of the top scoring alkaloids in the active site of human acetylcholinesterase. Suggested strategy revealed that, beside galanthamine, caranine, <i>N</i>-demethylgalanthamine, and lycoramine are promising AChE inhibitors.
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