DFT computational and spectroscopic studies on andrographolide from different solvent effect

Abstract

Andrographolide was used to traditional medical treatment owing to widely pharmacological activity. Hence, the demand is increasing in drug formulations from this herb as a significant medical ingredient recently and its extraction was also had a growth trend. In the previous researches, there are various methods to extract andrographolide from andrographis paniculata aiming to find a green and simple routine to improve the product yield. In this study, solvent type was consideration as an emphasis part to explore a variety of parameters about title compound in different solution and clarify the extraction efficiency in computational methodology. We explored this herb in different solvents (methanol, ethanol, DMSO and acetonitrile) by quantum chemistry method in terms of geometry and energy in density functional theory and the spectroscopic study by UV–visible analysis lastly. An investigation was undertaken regarding the structural orbital by electrostatic potential (ESP) and topological analysis (ELF and LOL). Then, we obtained the molecular interactions based on independent gradient model in Hirshfeld molecular density partitioning (IGMH). In the last part, UV–visible analysis was proposed theoretically and in comparison to experimental data. The computational data results for analysis of andrographolide in different solvents, indicating that alcohol solvent may be a good eluent for AGP extraction. It could provide a novel horizon sight to explore a newly efficient extraction process through these methodology analysis discussions and give a theoretical basis for our further research.