Chemical profiling and computational identification of potential antibacterials from Adenostemma species.

• Metabolomics enhance the efficiency of natural product chemical profiling analysis • Chemometric analysis showed significant chemical variation in 3 Adenostemma species • Most compounds were first reported in the Adenostemma genus • Phenolics and flavonoids have the best docking scores • Molecular dynamic simulations showed that all ligand-protein complexes were stable Adenostemma has a long history of use in folk medicine to treat conditions such as fever, inflammation, and lung damage. Despite their importance, no scientific studies have reported their antibacterial properties, and most previous studies have used bioassay-guided methods for chemical investigations. Therefore, the aims of this study were to analyze the chemical profiles of different Adenostemma species using metabolomics method and to investigate their antibacterial properties using an in silico method. Leaf samples were extracted with methanol using sonication and analyzed using liquid chromatography coupled with mass spectrometry (LC-MS/MS). Based on these results, 35 putative compounds were identified, many of which have not been previously reported in Adenostemma species. Multivariate statistical analysis revealed separate clusters for the three species, confirming the substantial chemical differences between their extracts. Molecular docking analysis showed that dicaffeoylquinic acid had the strongest binding for Staphylococcus aureus UDP-GlcNAc 2-epimerase (PDB ID: 5ENZ). Eriodictyol 7-O-sophoroside and pectolinarigenin exhibited the best docking scores for Pseudomonas aeruginosa pyochelin synthase PchD (PDB ID: 7TYB) and Escherichia coli LpxD acyltransferase (PDB ID: 6P86) respectively. Molecular dynamics simulations revealed that all ligand-protein complexes were stable. These results indicated that metabolomics and in silico methods have greatly benefited the rapid screening of metabolites and in preliminary studies to determine the antibacterial potential of Adenostemma as a medicinal plant. [ABSTRACT FROM AUTHOR]