AUTHOR=Ali Mumtaz , Muhammad Sultan , Shah Muhammad R. , Khan Ajmal , Rashid Umer , Farooq Umar , Ullah Farhat , Sadiq Abdul , Ayaz Muhammad , Ali Majid , Ahmad Manzoor , Latif Abdul 

TITLE=Neurologically Potent Molecules from Crataegus oxyacantha; Isolation, Anticholinesterase Inhibition, and Molecular Docking

JOURNAL=Frontiers in Pharmacology

VOLUME=8

YEAR=2017

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2017.00327

DOI=10.3389/fphar.2017.00327

ISSN=1663-9812

ABSTRACT=<p><italic>Crataegus oxyacantha</italic> is an important herbal supplement and famous for its antioxidant potential. The antioxidant in combination with anticholinesterase activity can be considered as an important target in the management of Alzheimer’s disease. The compounds isolated from <italic>C. oxyacantha</italic> were evaluated for cholinesterases inhibitory activity using Ellman’s assay with Galantamine as standard drug. Total of nine (<bold>1–9</bold>) compounds were isolated. Compounds <bold>1</bold> and <bold>2</bold> were isolated for the first time from natural source. Important natural products like β-Sitosterol-3-<italic>O</italic>-β-<sc>D</sc>-Glucopyranoside (<bold>3</bold>), lupeol (<bold>4</bold>), β-sitosterol (<bold>5</bold>), betulin (<bold>6</bold>), betulinic acid (<bold>7</bold>), oleanolic acid (<bold>8</bold>), and chrysin (<bold>9</bold>) have also been isolated from <italic>C. oxyacantha.</italic> Overall, all the compounds exhibited an overwhelming acetylcholinesterase (AChE) inhibition potential in the range 5.22–44.47 μM. The compound <bold>3</bold> was prominent AChE inhibitor with IC<sub>50</sub> value of 5.22 μM. Likewise, all the compounds were also potent in butyrylcholinesterase (BChE) inhibitions with IC<sub>50</sub>s of up to 0.55–15.36 μM. All the compounds, except <bold>3</bold>, were selective toward BChE. Mechanism of the inhibition of both the enzymes were further studied by docking procedures using Genetic Optimization for Ligand Docking suit v5.4.1. Furthermore, computational blood brain barrier prediction of the isolated compounds suggest that these are BBB+.</p>