Molecular docking analysis of flavonoids with AChE and BACE-1.

Autor:	Viswanathan S; Department of Pharmacology, Mother Theresa Post Graduate & Research Institute of Health Sciences (Government of Puducherry Institution), Puducherry - 605006, India., Arumugam T; Department of Pharmacology, Central Animal House, JIPMER, Puducherry - 605006., Subramanian K; Department of Pharmacology, Mother Theresa Post Graduate & Research Institute of Health Sciences (Government of Puducherry Institution), Puducherry - 605006, India., Sivaraj R; Department of Pharmacology, Aarupadai Veedu Medical College & Hospital, Puducherry 607402., Ramesh V; Department of Pharmacology, Mother Theresa Post Graduate & Research Institute of Health Sciences (Government of Puducherry Institution), Puducherry - 605006, India., Vasanthi AHR; Department of Biotechnology, Pondicherry University - 605014.
Jazyk:	angličtina
Zdroj:	Bioinformation [Bioinformation] 2024 Feb 29; Vol. 20 (2), pp. 103-109. Date of Electronic Publication: 2024 Feb 29 (Print Publication: 2024).
DOI:	10.6026/973206300200103
Abstrakt:	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 -7.4 7 kcal/mol showed with BACE-1. Thus, these flavonoids are potential leads for structure-based design of effective anti-Alzheimer's agents. (© 2024 Biomedical Informatics.)
Databáze:	MEDLINE
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