Molecular docking analysis of flavonoids with AChE and BACE-1

Bioinformation. 2024 Feb 29;20(2):103-109. doi: 10.6026/973206300200103. eCollection 2024.ABSTRACTFlavonoids 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.PMID:38497082 | PMC:PMC10941774 | DOI:10.6026/973206300200103

Source: Bioinformation - March 18, 2024 Category: Bioinformatics Authors: Sittarthan Viswanathan Thennavan Arumugam Kavimani Subramanian Rengaraj Sivaraj Vimalavathini Ramesh A Hannah Rachel Vasanthi Source Type: research