Isolation, characterization and insilico screening of an antidiabetic compound from flaveria trinervia (spreng.) C.mohr

Abstract

The isolated compound from the ethanolic extract of Flaveria trinervia (Asteraceae) was found to be (Z)-4-hydroxy-2-((4-(hydroxymethyl)-3-methyl-5,6-dihydro-2H-pyran-2-yl)methylene)-6 methylbenzofuran-3(2H)-one. The characterization done by IR, 1H-NMR, 13C-NMR and LC-mass spectral studies performed in the isolated compound. Flaveria trinervia ethanolic extract studied for in vitro antioxidant, antidiabetic and in vivo antidiabetic activity. With this isolated compound molecular drug designing study purpose is to provide insight on the binding propensities of target 2Q5S, 2Q5S, 2QMJ, 2ZJ3, 5HHW, 1ZON with ligands such as acarbose, glibenclamide, Ligand-L1, metformin, sitagliptin. In order to have a proper docking to predict the efficiency of ligand binding using Autodock vs 4.2.6 to perform docking investigations on the molecule. Molecular dynamics (MD) simulations were used experiments for protein and Ligand complex. Insilico analysis has substantiated the identification of a newly isolated compound, namely (Z)-4-hydroxy-2-((4-(hydroxymethyl)-3-methyl-5,6-dihydro-2H-pyran-2-yl)methylene)-6-methylbenzofuran-3(2H)-one, which exhibits significant antidiabetic properties. Notably, this compound demonstrates superior efficacy in managing diabetes when compared to established diabetic medications such as acarbose, glibenclamide, Ligand-L1, metformin, and sitagliptin.   In conclusion, this study advances our understanding of Flaveria trinervia from botanical, chemical, and pharmacological perspectives. This underscores the potential of this plant as a source of natural antidiabetic agents and highlights the importance of interdisciplinary approaches in characterising novel plant species with therapeutic potential.