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.

IF 3.9 3区医学 Q3 IMMUNOLOGY

Microbial pathogenesis Pub Date : 2026-02-01 Epub Date: 2025-12-03 DOI:10.1016/j.micpath.2025.108220

Raman Singh , Shamli Chandel , Shourabh Rav , Anmol , Gaurav Aggarwal , Dharam Singh , Upendra Sharma

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引用次数: 0

Abstract

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.

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采用化学分析、抗菌测定和分子对接相结合的方法，验证了传统上声称的圆草抗菌（Krimiroga）潜力。

圆草是一种入侵杂草植物，传统上以其抗菌潜力而闻名，如印度阿育吠陀药典（API）所记载的那样。目前的工作重点是通过评价该植物的提取物、馏分和精油[用加氢蒸馏和深共溶溶剂（DES）提取]对革兰氏阳性[枯草芽孢杆菌（B. subtilis），金黄色葡萄球菌（S. aureus）和革兰氏阴性(大肠杆菌（E. coli），鼠伤寒沙门氏菌（S. typhimurium）]菌株的抗菌潜力（krimiroga）进行系统验证。测定各样品的抑菌率、最小抑菌浓度（MIC）和最小杀菌浓度（MBC）。结果表明，正丁醇组分（81.67 ~ 100%）和EOs组分（81.20 ~ 100%）对目标菌株具有较强的抑菌活性。UHPLC-QTOF-MS/MS和GC-MS-based化学分析鉴定了50种主要代谢物。此外，这些鉴定的化合物在硅筛选，针对选定的细菌的蛋白质。分子对接研究显示，对不同细菌蛋白的对接分数（kcal/mol）均高于阳性对照，如对大肠杆菌的对接分数为-11.32，对大肠杆菌的对接分数为-11.62；scirpusin B（-10.35）和scirpusin A（-9.80）抑制金黄色葡萄球菌；马兜铃酸对鼠伤寒沙门氏菌的抑制作用为-6.88；表儿茶素没食子酸酯（-12.28）和甲氧cyperotundol（-11.24）对枯草芽孢杆菌有抑制作用。因此，目前的工作强调了一种系统的方法来识别抗菌导联，以科学地验证传统记录的知识。EOs在体外表现出比提取物/组分更高的活性（其中正丁醇部分表现出最高的功效），并且可以用于制备抗菌配方，在食品涂料，包装材料，表面消毒剂和伤口敷料中具有潜在的应用，经过适当的安全性评估和法规遵从性研究。

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来源期刊

Microbial pathogenesis 医学-免疫学

CiteScore

7.40

自引率

2.60%

发文量

472

审稿时长

56 days

期刊介绍： Microbial Pathogenesis publishes original contributions and reviews about the molecular and cellular mechanisms of infectious diseases. It covers microbiology, host-pathogen interaction and immunology related to infectious agents, including bacteria, fungi, viruses and protozoa. It also accepts papers in the field of clinical microbiology, with the exception of case reports. Research Areas Include: -Pathogenesis -Virulence factors -Host susceptibility or resistance -Immune mechanisms -Identification, cloning and sequencing of relevant genes -Genetic studies -Viruses, prokaryotic organisms and protozoa -Microbiota -Systems biology related to infectious diseases -Targets for vaccine design (pre-clinical studies)