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Combining in silico and in vitro approaches to evaluate the acetylcholinesterase inhibitory profile of some commercially available flavonoids in the management of Alzheimer's disease.
Int J Biol Macromol. 2017 Feb; 95:199-203.IJ

Abstract

The current objective of the study is to identify inhibitory affinity potential of the certain commercially available flavonoids, against crystal structure of acetylcholinesterase (AChE) enzyme using in silico and in vitro studies. The inhibitory profiles of the compounds have been compared with standard AChE inhibitor donepezil. In the docking studies, conformational site analysis and docking parameters like binding energy, inhibition constant and intermolecular energy were determined using AutoDock 4.2. Docking studies conducted with diosmin, silibinin, scopoletin, taxifolin and tricetin exhibited tight binding forces prevailing with the enzyme than between donepezil. Based on the in silico studies, compounds were selected for the in vitro AChE inhibitory assay. In vitro results showed that all the selected flavonoids displayed excellent concentration-dependant inhibition of AChE. Scopoletin was found to be the most potent and specific inhibitor of the enzyme with IC50 values of 10.18±0.68μM. Scopoletin showed several strong hydrogen bonds to several important amino acid residues against target enzyme. A number of hydrophobic interactions could also explain the potency of the compounds to inhibit AChE. These molecular docking and in vitro analyses could lead to the further development of potent acetylcholinesterase inhibitors for the treatment of Alzheimer's disease.

Authors+Show Affiliations

Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, 641 044, Tamil Nadu, India.Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, 641 044, Tamil Nadu, India. Electronic address: madeswaran2@gmail.com.Department of Pharmaceutical Chemistry, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, 641 044, Tamil Nadu, India.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

27871793

Citation

Kuppusamy, Asokkumar, et al. "Combining in Silico and in Vitro Approaches to Evaluate the Acetylcholinesterase Inhibitory Profile of some Commercially Available Flavonoids in the Management of Alzheimer's Disease." International Journal of Biological Macromolecules, vol. 95, 2017, pp. 199-203.
Kuppusamy A, Arumugam M, George S. Combining in silico and in vitro approaches to evaluate the acetylcholinesterase inhibitory profile of some commercially available flavonoids in the management of Alzheimer's disease. Int J Biol Macromol. 2017;95:199-203.
Kuppusamy, A., Arumugam, M., & George, S. (2017). Combining in silico and in vitro approaches to evaluate the acetylcholinesterase inhibitory profile of some commercially available flavonoids in the management of Alzheimer's disease. International Journal of Biological Macromolecules, 95, 199-203. https://doi.org/10.1016/j.ijbiomac.2016.11.062
Kuppusamy A, Arumugam M, George S. Combining in Silico and in Vitro Approaches to Evaluate the Acetylcholinesterase Inhibitory Profile of some Commercially Available Flavonoids in the Management of Alzheimer's Disease. Int J Biol Macromol. 2017;95:199-203. PubMed PMID: 27871793.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Combining in silico and in vitro approaches to evaluate the acetylcholinesterase inhibitory profile of some commercially available flavonoids in the management of Alzheimer's disease. AU - Kuppusamy,Asokkumar, AU - Arumugam,Madeswaran, AU - George,Sonia, Y1 - 2016/11/18/ PY - 2016/08/24/received PY - 2016/11/16/revised PY - 2016/11/17/accepted PY - 2016/11/23/pubmed PY - 2017/4/4/medline PY - 2016/11/23/entrez KW - Alzheimer’s disease KW - Amino acid residues KW - Binding energy KW - Inhibition constant KW - Molecular interactions SP - 199 EP - 203 JF - International journal of biological macromolecules JO - Int J Biol Macromol VL - 95 N2 - The current objective of the study is to identify inhibitory affinity potential of the certain commercially available flavonoids, against crystal structure of acetylcholinesterase (AChE) enzyme using in silico and in vitro studies. The inhibitory profiles of the compounds have been compared with standard AChE inhibitor donepezil. In the docking studies, conformational site analysis and docking parameters like binding energy, inhibition constant and intermolecular energy were determined using AutoDock 4.2. Docking studies conducted with diosmin, silibinin, scopoletin, taxifolin and tricetin exhibited tight binding forces prevailing with the enzyme than between donepezil. Based on the in silico studies, compounds were selected for the in vitro AChE inhibitory assay. In vitro results showed that all the selected flavonoids displayed excellent concentration-dependant inhibition of AChE. Scopoletin was found to be the most potent and specific inhibitor of the enzyme with IC50 values of 10.18±0.68μM. Scopoletin showed several strong hydrogen bonds to several important amino acid residues against target enzyme. A number of hydrophobic interactions could also explain the potency of the compounds to inhibit AChE. These molecular docking and in vitro analyses could lead to the further development of potent acetylcholinesterase inhibitors for the treatment of Alzheimer's disease. SN - 1879-0003 UR - https://www.unboundmedicine.com/medline/citation/27871793/Combining_in_silico_and_in_vitro_approaches_to_evaluate_the_acetylcholinesterase_inhibitory_profile_of_some_commercially_available_flavonoids_in_the_management_of_Alzheimer's_disease_ DB - PRIME DP - Unbound Medicine ER -