In vitro and in silico study of phytoconstituents from Hyptis suaveolens L. for antibacterial potential

The discovery of new antibacterial molecules is crucial given the increasing resistance of bacteria to existing antibiotics. Therefore, there is a need for new, safer antibacterial therapeutics. Even though H. suaveolens has a long history of medicinal use, many of its bioactive compounds remain unidentified. Thus, this study aimed to find novel phytochemicals from the methanolic extract of H. suaveolens that may be useful against pathogens. In vitro antibacterial testing revealed that the 24th fraction showed significant antibacterial activity, and GC-MS analysis identified several phytochemicals. ADMET analysis showed that 1,2-dihydro-2-oxo-4-quinolyl-2-pyridyl ketone, diethyl phthalate, n-hexadecenoic acid, squalene, and α-tocopherol acetate have drug-like characteristics. Molecular docking of these five ligands was performed against two target proteins using PyRx AutoDock Vina. The targets included intercellular adhesion protein R from Staphylococcus aureus and DNA polymerase III subunit beta from Escherichia coli. 1,2-dihydro-2-oxo-4-quinolyl-2-pyridyl ketone and diethyl phthalate had the strongest binding affinities and the lowest binding energies. ADMET analysis confirmed that they are drug-like, non-toxic, and non-carcinogenic. These findings suggest that 1,2-dihydro-2-oxo-4-quinolyl-2-pyridyl ketone and diethyl phthalate could be useful antibacterial agents for treating infections.