In Silico Insight the Prediction of Chlorogenic Acid in Coffee through Cyclooxygenase-2 (COX2) Interaction

  • Yohanes Bare Nusa Nipa University
  • Dewi Ratih Tirto Sari Brawijaya University
  • Yoga Tribakti Rachmad Sekolah Progresif Bumi Shalawat
  • Gabriella Candrakirana Krisnamurti King Mongkut’s University of Technology Thonburi
  • Agustina Elizabeth Nusa Nipa University
  • Andri Maulidi Palangka Raya University


Inflammation was signs of pathological or abnormality in tissue to give an alert as a trouble signal to the system. Therapeutic using NSAIDs has some side effects. This research explored the potential role of chlorogenic acid as natural therapeutic compound to inhibit the inflammation target such as COX-2 by interaction model. The research method used in this study was the molecular docking approach, which binds ligand and protein. Protein data provided by Protein Data Bank (ID: 6cox) while, chlorogenic acid obtain from PubChem (CID: 1794427). We docked COX-2 and chlorogenic acid using Hex 8.0.0. Visualization and analysis of the molecular interactions of chlorogenic acid and COX-2 conducted by the Discovery Studio Client 4.1 software. Chlorogenic acid has a high permeability and is easily absorbed based on five Lipinski Rule. Interestingly, we found Fifteen amino acid was binding with chlorogenic acid that formed by hydrogen bond and van der Waals.The interaction between ligand-protein results in energy binding -327.59cal/mol. Chlorogenic acid has a potential role to inhibit inflammation pathway by inhibiting COX-2. We predicted chlorogenic acid has a potential as therapy anti-inflammatory to suppress COX-2 as mediator inflammation.

Author Biographies

Yohanes Bare, Nusa Nipa University
Biology Education Program Study, Faculty of Teaching and Training
Dewi Ratih Tirto Sari, Brawijaya University

Biology Department, Faculty of Mathematics and Natural science, Brawijaya University

Yoga Tribakti Rachmad, Sekolah Progresif Bumi Shalawat

Research Group of Sekolah Progresif Bumi Shalawat

Gabriella Candrakirana Krisnamurti, King Mongkut’s University of Technology Thonburi
Biotechnology Program, School of Bioresources and Technology, King Mongkut’s University of Technology Thonburi
Agustina Elizabeth, Nusa Nipa University

Physics Education Study Program, Faculty of Teaching and Training, Nusa Nipa University


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