Anti-acetylcholinesterase activity of Corallocarpus epigaeus tuber: In vitro kinetics, in silico docking and molecular dynamics analysis

Biological activities of Corallocarpus epigaeus tuber (CET) were determined and its active constituents were identified. CET was sequentially extracted with various solvents. The methanol extract was further fractionated using silica coloumn chromatography to obtain active constituents-rich fraction called CET-MAF. The phytochemicals in CET-MAF was identified using GC-MS analysis. The in vitro antioxidant activity and inhibition against various globular forms of acetylcholinesterase (AChE) by CET-MAF were determined. In silico analysis of CET-MAF active constituents interaction with human AChE was carried out. CET-MAF showed in vitro antioxidant activity. CET-MAF inhibited various globular forms of AChE, G1 (IC50 = 147 mu g/ml; Ki = 13.6 mu g/ml), G2 (IC50 = 146 mu g/ml; Ki = 8.6 mu g/ml) and G4 (IC50 = 158 mu g/ml; Ki = 9.3 mu g/ml) in mixed manner. Molecular docking analysis revealed the interaction of active constituents such as 5-acetoxypentadecane (5AP) and alpha-linolenic acid (ALA) of CET-MAF with active site of AChE. Molecular dynamics simulation for 500 ns revealed the stable binding of these compounds with AChE. MMBGSA calculation revealed the binding energy of -52.95 and -55.49 kcal/mol for interaction of ALA and 5AP with AChE, respectively. Altogether, CET-MAF showed biological activities in vitro which can be used against cognitive dysfunction. (c) 2022 Elsevier B.V. All rights reserved.