Molecular Mechanism of Caffeine-Aspirin Interaction in Kopi Balur 1 as Anti-Inflammatory Agent: A Computational Study

Authors

  • Viol Dhea Kharisma1,2, Arif Nur Muhammad Ansori2,3, Amaq Fadholly3 , Teguh Hari Sucipto4

DOI:

https://doi.org/10.37506/ijfmt.v14i4.12274

Keywords:

Anti-inflammatory agent, computational study, kopi balur 1, molecular mechanism.

Abstract

Balur treatment (BT) is a method that works to remove toxins in the form of free radicals released via the
skin. One of the remedies used is Kopi Balur 1 (KB1) which contains aspirin and caffeine used during
the BT, so that KB1 is believed to have the potential to reduce or inhibit the occurrence of inflammatory
processes in the body. Therefore, we investigate the interactions that occur between ligands and proteins,
predict the action mode of caffeine-aspirin contained in KB1 as an anti-inflammatory agent, and modeling
the 3D structure of pro-inflammatory proteins in the human body. The target compound, aspirin-caffein,
was obtained from a database, then used to identify the pathway on the STITCH webserver, then the target
protein was obtained and modeled in 3D using the SWISS-MODEL webserver, and the structures obtained
were represented in PyMol software. In sum, the aspirin-caffeine ligand complex contained in KB1 has the
potential as an anti-inflammatory agent in the human body via the molecular mechanism of binding and
inhibiting the biological activity of proinflammatory proteins, i.e. PTGS1, PTGS2, and ADOR2A.

Author Biography

Viol Dhea Kharisma1,2, Arif Nur Muhammad Ansori2,3, Amaq Fadholly3 , Teguh Hari Sucipto4

1
Master Student, Master Program in Biology, Department of Biology, Faculty of Mathematic and Natural Sciences,
Universitas Brawijaya, Malang, Indonesia, 2
Researcher, Division of Genetics and Molecular Biology, Generasi
Biologi Indonesia Foundation, Gresik, Indonesia, 3Doctoral Student, Doctoral Program in Veterinary Science,
Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia, 4Researcher, Dengue Study Group,
Institute of Tropical Diseases, Universitas Airlangga, Surabaya, Indonesia

Published

2020-10-29

How to Cite

Viol Dhea Kharisma1,2, Arif Nur Muhammad Ansori2,3, Amaq Fadholly3 , Teguh Hari Sucipto4. (2020). Molecular Mechanism of Caffeine-Aspirin Interaction in Kopi Balur 1 as Anti-Inflammatory Agent: A Computational Study. Indian Journal of Forensic Medicine & Toxicology, 14(4), 4040-4046. https://doi.org/10.37506/ijfmt.v14i4.12274