Synthesis, Characterization, In-Silico Drug Discovery and In-Vitro Biological Evaluation of Morpholinium Chelidamate Salts

Abstract

In this study, novel morpholinium chelidamate salts that could be used as drug candidates are synthesised and described. Morpholine and chelidamic acid were used to create the compounds, and their structures were then verified using a variety of spectroscopic methods, including FT-IR, NMR, UV, density functional theory (DFT), and an in-silico ADMET model. The Morpholinium chelidamate salts MorpHcda (CM11), (MorpH)₂cda (CM12) and MorpHcda.H₂cda (CM21) were isolated by mixing the various molar ratio of chelidamic acid and morpholine. A heterocyclic substance with both a pyridine and a pyrimidine ring, chelidamic acid is capable of taking on many tautomeric forms. To forecast the binding affinity and pharmacological characteristics of the synthesised molecules, in-silico drug discovery approaches were used. The compounds have good binding affinity for the target protein, according to docking studies carried out using the Auto Dock software. The findings demonstrated the compounds' potential as therapeutic candidates by showing promising action against anti-inflammatory activity. Overall, this study shows that novel Morpholinium chelidamate salts may be successfully synthesised and characterised, and their potential as therapeutic candidates was assessed utilising in vitro biological evaluation and in silico drug discovery tools. The findings imply that these substances could be improved upon and created as prospective biological studies. All things considered, morpholinium chelidamate salts are an intriguing class of organic molecules with prospective uses in a number of medicinal chemistry areas.