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<p>Inflammation and fibrinolytic imbalance, which are frequently caused by oxidative stress and increased pro-inflammatory mediators, are major factors in the onset and progression of chronic illnesses. The study evaluated the phytochemical profile of <i>Urena lobata</i> L. leaf extracts using qualitative chemical tests and spectroscopic analysis, including FT-IR and MC-MS profiling. The pharmacological assessments were performed by antioxidant, anti-inflammatory, and thrombolytic capabilities of extracts using various in vitro assay methods along with in silico approaches, including molecular docking and ADMET-based pharmacokinetic assessments. The methanolic extract of <i>Urena lobata</i> L. (ULM) was fractionated using n-hexane, chloroform, ethyl acetate, and water to obtain the n-hexane (ULH), chloroform (ULC), ethyl acetate (ULE), and aqueous (ULW) fractions. Phytochemical analysis exhibited the presence of flavonoids, steroids, terpenoids, alkaloids, glycosides, and phenols in various fractions. FTIR analysis revealed the presence of a variety of groups, including aliphatic, aromatic, amide, nitrate, methylene, alcohols, phenols, etc. GC–MS study revealed significant bioactive chemicals, including β-amyrenonol acetate derivative, 14-deoxy-12-hydroxyandrographolide, 9,12-octadecadienoic acid, and N-(5-methyl-1,3-thiazol-2-yl)-2-phenylacetamide. In in vitro antioxidant assay, ULE had the highest antioxidant activity among the investment fractions, with IC<sub>50</sub> values of 1.17&#xa0;µg/mL (DPPH) and 2.60&#xa0;µg/mL (hydroxyl radical), followed by ULM, ULC, and ULH fractions. In vitro anti-inflammatory studies indicated that the ULE efficiently stabilized human red blood cell membranes (~ 91.57%), comparable to that of the standard medication diclofenac. Additionally, thrombolytic assays revealed considerable clot lysis for ULE (28.40%) and ULM (28.26%) fractions. Molecular docking revealed that β-amyrenonol acetate derivative had a stronger binding affinity to COX-2 (-10.1&#xa0;kcal/mol) than conventional diclofenac and plasminogen (-9.8&#xa0;kcal/mol), whereas other elements showed synergistic interactions. ADMET calculation validated favorable pharmacokinetic features and low toxicity risk. Notably, this study presents the first in silico investigation of <i>U. lobata</i> L. phytochemicals as potential thrombolytic agents. Overall, the ethyl acetate fraction of <i>U. lobata</i> L. has substantial antioxidant, anti-inflammatory, and thrombolytic properties, highlighting its promise as a multifunctional therapeutic agent and justifying additional bioassay-guided isolation, mechanistic research, and clinical testing.</p>

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Phytochemical profiling and integrated in vitro and in silico assessment of the antioxidant, thrombolytic, and anti-inflammatory properties of Urena lobata L. leaf extracts

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月19日

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  • Afruz Dilshad Arney,
  • Nur Mohammad Rasel,
  • Md Aziz Abdur Rahman,
  • Jaytirmoy Barmon,
  • Prattay Karmaker

摘要

Inflammation and fibrinolytic imbalance, which are frequently caused by oxidative stress and increased pro-inflammatory mediators, are major factors in the onset and progression of chronic illnesses. The study evaluated the phytochemical profile of Urena lobata L. leaf extracts using qualitative chemical tests and spectroscopic analysis, including FT-IR and MC-MS profiling. The pharmacological assessments were performed by antioxidant, anti-inflammatory, and thrombolytic capabilities of extracts using various in vitro assay methods along with in silico approaches, including molecular docking and ADMET-based pharmacokinetic assessments. The methanolic extract of Urena lobata L. (ULM) was fractionated using n-hexane, chloroform, ethyl acetate, and water to obtain the n-hexane (ULH), chloroform (ULC), ethyl acetate (ULE), and aqueous (ULW) fractions. Phytochemical analysis exhibited the presence of flavonoids, steroids, terpenoids, alkaloids, glycosides, and phenols in various fractions. FTIR analysis revealed the presence of a variety of groups, including aliphatic, aromatic, amide, nitrate, methylene, alcohols, phenols, etc. GC–MS study revealed significant bioactive chemicals, including β-amyrenonol acetate derivative, 14-deoxy-12-hydroxyandrographolide, 9,12-octadecadienoic acid, and N-(5-methyl-1,3-thiazol-2-yl)-2-phenylacetamide. In in vitro antioxidant assay, ULE had the highest antioxidant activity among the investment fractions, with IC50 values of 1.17 µg/mL (DPPH) and 2.60 µg/mL (hydroxyl radical), followed by ULM, ULC, and ULH fractions. In vitro anti-inflammatory studies indicated that the ULE efficiently stabilized human red blood cell membranes (~ 91.57%), comparable to that of the standard medication diclofenac. Additionally, thrombolytic assays revealed considerable clot lysis for ULE (28.40%) and ULM (28.26%) fractions. Molecular docking revealed that β-amyrenonol acetate derivative had a stronger binding affinity to COX-2 (-10.1 kcal/mol) than conventional diclofenac and plasminogen (-9.8 kcal/mol), whereas other elements showed synergistic interactions. ADMET calculation validated favorable pharmacokinetic features and low toxicity risk. Notably, this study presents the first in silico investigation of U. lobata L. phytochemicals as potential thrombolytic agents. Overall, the ethyl acetate fraction of U. lobata L. has substantial antioxidant, anti-inflammatory, and thrombolytic properties, highlighting its promise as a multifunctional therapeutic agent and justifying additional bioassay-guided isolation, mechanistic research, and clinical testing.