Isolation, identification, molecular docking and cytoxicity studies of antimicrobial compounds from Ixora javanica (Blume) DC.
摘要
Ethnopharmacological studies of Ixora species demonstrate notable antimicrobial activity. This research compares the phytochemical profiles and antimicrobial properties of methanol-soluble fractions from Ixora javanica (Blume) DC. leaf samples collected in a conserved habitat (Sanjay Gandhi National Park) with those from polluted areas (Charkop and Vile Parle traffic signals) in Mumbai, since pollution may induce plants to synthesize unique phytochemicals. Antimicrobial compounds were identified using bioautography and isolated using preparative thin-layer chromatography (TLC). The isolated compounds were subjected to mass spectrometry (high-resolution liquid chromatography‒tandem mass spectrometry [HR-LC‒MS/MS]) for compound identification. The total antioxidant capacity (TAC) of isolates from Sanjay Gandhi National Park (SGNP) and Charkop ranged from 2 to 20 mg mL‒1. The half maximal inhibitory concentration (IC50) values, determined via DPPH (2,2-diphenyl-1-picrylhydrazyl) assay, were 950 μg mL‒1 and 1000 μg mL‒1 for SGNP and Charkop, respectively. Molecular docking studies were conducted on compounds identified from LC‒MS/MS against Staphylococcus aureus (proteins 1N67, 1T2P, 2W9T, 2ZCO, 3U2D) and herpes simplex virus (HSV) (2C36, 2GIY, 2KI5, 3U82) to analyze binding interactions. Ursolic acid (‒9.2, ‒10) and betulin (‒9, ‒8.9) showed the lowest binding energies with S. aureus and HSV proteins, highlighting their potential in drug discovery. Cytotoxicity assays on 3T3 cells revealed IC50 values of 0.982 mg mL‒1 for SGNP and 0.631 mg mL‒1 for Charkop isolates. These findings confirm the ethnopharmacological significance of I. javanica (Blume) DC., paving the way for identifying lead compounds for further antimicrobial research.