<p>Isolation, pharmacological evaluation and molecular docking studies of bioactive compounds from Grewia optiva</p>

Abstract

BackgroundTraditionally, Grewia optiva is widely used for the treatment of many diseases like dysentery, fever, typhoid, diarrhea, eczema, smallpox, malaria and cough.MethodsShade-dried roots of G. optiva were extracted with methanol. Based on HPLC results, chloroform and ethyl acetate fractions were subjected to silica column isolation and four compounds: glutaric acid (V), 3,5 dihydroxy phenyl acrylic acid (VI), (2,5 dihydroxy phenyl) 3',6',8'-trihydroxyl-4H chromen-4'-one (VII) and hexanedioic acid (VIII) were isolated in pure form. Ellman’s assay was used to determine the anticholinesterase potential of isolated compounds while their antioxidant potential was estimated by DPPH and ABTS scavenging assays.ResultsAmongst the isolated compounds, VI and VII exhibited excellent percent inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) (83.23±1.11, 82.72±2.20 and 82.11±2.11, 82.23±1.21, respectively, at 1000 µg/mL) with IC50 of 76, 90, 78 and 92 µg/mL, respectively. Highest percent radicals scavenging against DPPH and ABTS (87.41±1.20 and 86.13±2.31) with IC50 of 64 and 65 µg/mL, respectively, were observed for compound VII. Molecular docking studies also supported the binding of compound VI and VII with the target enzyme. The para-hydroxyl group of the phenolic moiety is formed hydrogen bonds with the active site water molecule and the side chain carbonyl and hydroxyl residues of enzyme.ConclusionThe isolated compounds inhibited the DPPH and ABTS-free radicals, and AChE and BChE enzymes. It was concluded that these compounds could be used in relieving the oxidative stress and pathological symptoms associated with excessive hydrolysis of acetyl and butyryl choline. The results of the study were supported by docking studies for compounds VI and VII.

<p>Anti-Tumor Xanthones from <em>Garcinia nujiangensis</em> Suppress Proliferation, and Induce Apoptosis via PARP, PI3K/AKT/mTOR, and MAPK/ERK Signaling Pathways in Human Ovarian Cancers Cells</p>

“…Computational docking experiments were subjected to mimic the characteristics of constituent-target, which is a effective method to screen the active compounds and predict the mechanism of action of compounds. 32 The crystal structure of the key target proteins were obtained from the Protein Data Bank, their information was listed in Table S1. The docking exercise was conducted using Autodock ( Figures S4-S11).…”

Bio-Potency and Molecular Docking Studies of Isolated Compounds from Grewia optiva J.R. Drumm. ex Burret

“…Hiba et al have reported the isolation of octanoic acid, tridecanoic acid, octadecatrienoic acid, and eicosanoic acid from Grewia tenax [ 6 ]. Additionally, previously, we evaluated the Grewia optiva extracts for different biological potentials and isolated eight compounds from this plant [ 7 , 8 , 9 ].…”

“…Acetylcholine (ACh) and butyrylcholine (BCh) are important neurotransmitters in the procurement and storage of transmitted memory and are involved in the transmission of impulses across the synapse. Their levels are reduced in AD [ 7 , 8 , 9 ]. To restore and control the activities of ACh and BCh at the synapse, inhibitors of their respective cholinesterases, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE) are used [ 7 , 8 , 9 ].…”

Sequential extraction of red button ginger ( Costus woodsonii ): Phytochemical screening and antioxidative activities

“…The root of Ziziphus oxyphylla , a medicinal Rhamnaceae plant, exhibited different DPPH and ABTS scavenging potentials when isolated using different type of solvents (Khan et al., 2020). Four bioactive compounds were successfully extracted from roots of Grewia optiva using methanol and fractionated into different solvents, showed antioxidant potentials (DPPH and ABTS) and anticholinesterase activity (inhibits neurodegenerative) (Ul Bari, Zahoor, Zeb, Khan, et al., 2019; Ul Bari, Zahoor, Zeb, Sahibzada, et al., 2019). These studies signified that the antioxidative activity in plant extracts are highly correlated with the amount of the isolated bioactive compounds such as phenolics and flavonoids using different solvent extraction systems.…”