Molecular docking analysis of flavonoids with AChE and BACE-1

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Title	Molecular docking analysis of flavonoids with AChE and BACE-1
Authors	Sittarthan Viswanathan*^{, 1}, Thennavan Arumugam², Kavimani Subramanian¹, Rengaraj Sivaraj³, Vimalavathini Ramesh¹ & A. Hannah Rachel Vasanthi⁴
Affiliation	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
Email	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
Date	Received February 1, 2024; Revised February 29, 2024; Accepted February 29, 2024, Published February 29, 2024
Abstract	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.
Keywords	Alzheimer's disease, Flavonoids, BACE-1, AChE, OSIRIS.
Citation	Viswanathan et al. Bioinformation 20(2): 103-109 (2024)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	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.