A hyphenated approach of chemical profiling, anti-bacterial assays, and molecular docking to validate the traditionally claimed anti-bacterial (Krimiroga) potential of Cyperus rotundus L.

Cyperus rotundus L. is an invasive weed plant traditionally known for its anti-bacterial potential, as documented in the Ayurvedic pharmacopoeia of India (API). The present work focuses on systematic validation of anti-bacterial potential (krimiroga) of this plant by evaluating its extract, fractions, and essential oil [extracted using hydrodistillation and deep eutectic solvent (DES)] against Gram-positive (Bacillus subtilis, Staphylococcus aureus), and Gram-negative (Escherichia coli, Salmonella typhimurium) bacterial type strains. The percentage inhibition of each sample, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC) were evaluated. Anti-bacterial assay revealed potent activity of n-butanol fraction (81.67-100 %) and EOs (81.20-100 %) against targeted bacterial type strains. UHPLC-QTOF-MS/MS and GC-MS-based chemical profiling led to the identification of fifty major metabolites. Further, these identified compounds were screened in silico, targeting the proteins of selected bacteria. Molecular docking study revealed potent docking scores (kcal/mol) against different bacterial proteins (higher than positive control), such as rotunduside H (-11.32), scirpusin B (-11.62) against E. coli; scirpusin B (-10.35) and scirpusin A (-9.80) against S. aureus; aristolochic acid (-6.88) against S. typhimurium; and epicatechin gallate (-12.28) and methoxycyperotundol (-11.24) against B. subtilis. Hence, the present work highlights a systematic approach for identifying anti-bacterial leads to scientifically validate traditionally documented knowledge. EOs exhibited higher in vitro activity than the extract/fractions (with the n-butanol fraction showing the highest efficacy), and can be utilized for preparing anti-bacterial formulations with potential applications in food coatings, packaging materials, surface disinfectants, and wound dressings, following proper safety evaluations and regulatory compliance studies.