Bioactivity of hamamelitannin, flavokawain A, and triacetyl resveratrol as natural compounds: Molecular docking study, anticolon cancer, and anti‐Alzheimer potentials

In this study, we worked on anticolon cancer effects and anti‐Alzheimer's disease with molecular docking studies. Hamamelitannin, flavokawain A, and triacetyl resveratrol compounds showed good inhibitory activities on acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. The in...

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Published in:Biotechnology and applied biochemistry 2023-04, Vol.70 (2), p.730-745
Main Authors: Zhang, Ming, Xue, Jiao, Chen, Xiao, Elsaid, Fahmy G., Salem, Eman T., Ghanem, Reham A., El‐kott, Attalla F., Xu, Zhongkai
Format: Article
Language:English
Subjects:
Acetylcholinesterase
Acetylcholinesterase - chemistry
Alzheimer Disease - drug therapy
Alzheimer's disease
anticolon cancer
Biological activity
Butyrylcholinesterase - metabolism
Cancer
Chemical compounds
cholinesterase enzymes
Cholinesterase Inhibitors - chemistry
Cholinesterase Inhibitors - pharmacology
Doxorubicin
enzyme inhibition
Enzymes
Humans
Molecular docking
Molecular Docking Simulation
molecular modeling
Molecular Structure
natural compounds
Neoplasms
Neurodegenerative diseases
Resveratrol
Resveratrol - pharmacology
Spectrophotometry
Structure-Activity Relationship
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Summary:In this study, we worked on anticolon cancer effects and anti‐Alzheimer's disease with molecular docking studies. Hamamelitannin, flavokawain A, and triacetyl resveratrol compounds showed good inhibitory activities on acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. The inhibition effects of flavokawain A, hamamelitannin, and triacetyl resveratrol on AChE and BuChE enzymes were determined spectrophotometrically conforming to Ellman. IC50 values of these enzymes were ranging between 0.95 ± 0.12 and 93.27 ± 8.14 nM for AChE and 5.71 ± 0.77 and 52.10 ± 8.41 nM for BuChE. The inhibitory activities of some chemical compounds such as flavokawain A, hamamelitannin, and triacetyl resveratrol were assessed by performing the molecular docking study in the presence of AChE and BuChE. Also, the features of the ligand–enzyme complex had value of −7.722 kcal/mol for flavokawain A against AChE and −5.530 kcal/mol against BuChE. The molecular docking calculations indicated the probable interactions and their characteristics at an atomic level. Due to the outcomes gained from docking, the affinity of the chemical compounds to the enzymes was considerable. In vitro cell viabilities of flavokawain A, hamamelitannin, and triacetyl resveratrol with various concentrations on SW620, DLD‐1, HT29, HCT8, and HCT116 were investigated by MTT assay with Doxorubicin as the control compound.
ISSN:0885-4513
1470-8744
DOI:10.1002/bab.2394