Extraction of reducing sugars from biomass and conversion to bioactive fatty acid esters using [cu-BDC@SIO2] as catalyst and its docking studies

Abstract

This research investigates the extraction of biomass-derived reducing sugars from sugarcane bagasse and their dehydration to fatty acids. The fatty acids were esterified to bioactive fatty acid esters using a catalyst. The contents of the active extracts were analyzed by spectroscopic methods (FT-IR, TGA, ED-XRF, and GC-MS). Applying in silico molecular modeling study, the compounds' possible bioactivity was examined. The compounds were explored for their hepatoprotective potential against selected targets: TNFα (PDB ID: 6MKB), TNF receptor (PDB ID: 1XU2), and GSH reductase (PDB ID: 2LV3). From the results of the docking analysis, compound A was identified to have a binding energy of -6.4 kcal/mol, -5.4 kcal/mol, and -4.8 kcal/mol against the target proteins respectively. Assessed for their drug-likeness and bioavailability, all compounds were found to follow the Lipinski rule of five, Ghose, Veber, Egan, and Muegge criteria. None of the molecules violated more than one of Lipinski's rules of five. In this regard, the compounds showed good drug-likeness and pharmacokinetic scores, suggesting their potential to be highly bioavailable and active oral drugs with low toxicity. Based on the results, it can be concluded that the bioactive compounds can be used as hepatoprotective agents.