On the effect of conceptual density functional theoretical descriptors in the inhibition of acetylcholinesterase enzyme: Gallic acid derivatives

Abstract

Gallic acid (GA) is among the well-known antioxidant molecules in the literature and this molecule is commonly found in the content of various plants such as tea leaves, green tea, apple peels, grapes. Following many published studies on the biological activities of such molecules, in this study, the activities of gallic acid and its derivatives in the inhibition of Acetylcholinesterase Enzyme and the relationship of the exhibited activities with the Conceptual Density Functional Theory based parameters were discussed through DFT and Molecular Docking analyses. Molar diamagnetic susceptibilities of gallic acid and its fourteen derivatives were predicted via “Property Prediction from Structural Differences (PPFSD)” method recently introduced by one of the author of this paper. Molar diamagnetic susceptibility data of some of the studied molecules were reported for the first time in this study.