Integrated GC-MS profiling, ADMET prediction, antibacterial and molecular docking studies of Vitex leucoxylon L.f....

The genus Vitex (family Verbenaceae), commonly known as the chaste tree, includes large shrubs native to tropical and subtropical regions. Vitex leucoxylon L.f., a species widespread in India, was investigated for its antibacterial potential. Methanol and chloroform extracts from V. leucoxylon leaves were investigated through preliminary phytochemical analysis, and bioactive compounds were identified using Gas Chromatography-Mass Spectrometry (GC-MS), along with Fourier-Transform Infrared Spectroscopy (FTIR) to characterize functional groups. Antibacterial activity was evaluated using the well diffusion method against six bacterial strains, including three Gram-positive and three Gram-negative. Additionally, we used SwissADME to predict the bioavailability properties of the identified compounds, and molecular docking to evaluate their binding affinities with specific bacterial target proteins. GC-MS analysis identified 23 and 20 bioactive compounds in methanol and chloroform extracts, respectively. FTIR analysis revealed functional groups such as O-H, N = C = S, C = N, C-O, and C = C, with the chloroform extract also showing S = O, C-N, and C-I vibrations. The methanol and chloroform extracts of V. leucoxylon showed antibacterial activity, with methanol extracts exhibiting stronger inhibition, particularly against Staphylococcus aureus and Streptococcus faecalis. SwissADME analysis indicated favorable physicochemical and drug-like properties for all 38 identified compounds. Molecular docking revealed notable binding affinities of all compounds to bacterial target proteins, with eleven compounds exhibiting particularly strong interactions. Overall, these findings highlight V. leucoxylon as a promising natural source of antibacterial agents.

The online version contains supplementary material available at 10.1007/s13205-025-04599-6.