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Molecular docking analysis of flavonoids with AChE and BACE-1



Sittarthan Viswanathan*, 1, Thennavan Arumugam2, Kavimani Subramanian1, Rengaraj Sivaraj3, Vimalavathini Ramesh1 & A. Hannah Rachel Vasanthi4



1Department of Pharmacology, Mother Theresa Post Graduate & Research Institute of Health Sciences (Government of Puducherry Institution), Puducherry - 605006, India; 2Department of Pharmacology, Central Animal House, JIPMER, Puducherry - 605006; 3Department of Pharmacology, Aarupadai Veedu Medical College & Hospital, Puducherry 607402; 4Department of Biotechnology, Pondicherry University - 605014; *Corresponding author



Sittarthan Viswanathan - E-mail: insiddhu@gmail.com

Thennavan Arumugam - E-mail: Thennavan.a.u@gmail.com

Kavimani Subramanian - E-mail: drskavimani@yahoo.co.in

Hannah Rachel Vasanthi - E-mail: hrvasanthi@gmail.com

Rengaraj Sivaraj - E-mail: sivaraj.rengaraj@avmc.edu.in

Ramesh Vimalavathini - E-mail: vimalavathini@gmail.com


Article Type

Research Article



Received February 1, 2024; Revised February 29, 2024; Accepted February 29, 2024, Published February 29, 2024



Flavonoids are promising therapeutics for the treatment of Alzheimer's disease (AD). Therefore, it is of interest to study the anti-AD potential of 35 flavonoids towards the inhibition of AchE and BACE-1. Hence, the physicochemical, pharmacokinetic parameters, toxicity risk and drug-likeliness of the selected 35 flavonoids were computed. Further, the molecular docking analysis of flavonoids with AChE and BACE-1 were completed. A binding energy of -10.42 kcal/mol Epicatechin gallate, -10.16 kcal/mol sterubin and -10.11 kcal/mol Fisetin was observed with AchE as potential inhibitors. Similarly, Biochainin-A -9.81kcal/mol, Sterubin -8.96 kcal/mol and Epicatechin gallate -7.47 kcal/mol showed with BACE-1. Thus, these flavonoids are potential leads for structure-based design of effective anti-Alzheimer's agents.



Alzheimer's disease, Flavonoids, BACE-1, AChE, OSIRIS.



Viswanathan et al. Bioinformation 20(2): 103-109 (2024)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.