In silico and In vitro evaluation of the anti-inflammatory potential of Centratherum punctatum Cass-A

J Biomol Struct Dyn. 2017 Mar;35(4):765-780. doi: 10.1080/07391102.2016.1160840. Epub 2016 Jul 8.


Centratherum punctatum Cass., a herb belonging to the family Asteraceae has been traditionally used as a curative against diverse disorders like inflammation, tumor, depression, and hypertension. Though the medicinal properties of this plant have been attributed to the presence of flavonoids, glucosides, alkaloids, Vitamin C, etc., the molecular constituents of this plant and of the flavonoids that contribute to its medicinal activity have not been explored yet. This work attempts to evaluate the potential of Centratherum punctatum extract as an anti-inflammatory agent. Ethanolic extracts of Centratherum punctatum analyzed by High Performance Thin Layer Chromatography (HPTLC) and Liquid Chromatography-Mass Spectrometry (LC-MS/MS) identified the presence of the flavones kaempferol, glycoside Isorhamnetin-3-O-rutinoside, and kaempferol-3-glucoside. The plant extract exhibited anti-oxidant property as confirmed by DPPH assay and IC50 value of 271.6 μg/mL during inhibition of protein denaturation, 186.8 μg/mL during RBC membrane stabilization, and 278.2 μg/mL for proteinase inhibition. Membrane stabilizing functions of flavones and flavones glycosides validated the anti-inflammatory potential of the extract. In silico evaluation using a rigorous molecular docking protocol with receptors of Cox2, TNF-α, Interleukin 1β convertase, and Histamine H1 predicted high binding affinity of the isoflavones and isoflavone glycosides of Centratherum punctatum Cass. The interactions have also been shown to compare well with that of known drugs valdecoxib through Gln178, His342, and Gly340, desloratadine (through Lys191 and Thr194) and belnacasin (through Asp288 and Gly287) proven to function through the anti-inflammatory pathway. This work establishes the anti-inflammatory potential of Centratherum punctatum Cass. extract as an alternative to existing therapeutic approach to inflammation through a systematic in silico approach supplementing the findings.

Keywords: Centratherum punctatum Cass.; G-score; LC–MS/MS; anti-inflammatory; binding affinity; molecular docking.

Publication types

  • Evaluation Study

MeSH terms

  • Alkaloids / analysis
  • Anti-Inflammatory Agents / chemistry
  • Anti-Inflammatory Agents / pharmacology*
  • Asteraceae / chemistry*
  • Computer Simulation
  • Cyclooxygenase 2 / chemistry
  • Cyclooxygenase 2 / metabolism
  • Erythrocytes / drug effects*
  • Flavonoids / analysis
  • Glucosides / analysis
  • Humans
  • In Vitro Techniques
  • Models, Molecular
  • Molecular Docking Simulation
  • Plant Extracts / chemistry
  • Plant Extracts / pharmacology*
  • Protein Conformation
  • Tandem Mass Spectrometry


  • Alkaloids
  • Anti-Inflammatory Agents
  • Flavonoids
  • Glucosides
  • Plant Extracts
  • Cyclooxygenase 2