Musfiroh, Ida and Kartasasmita, Rahmana E. and Ibrahim, Slamet and Muchtaridi, Muchtaridi and Hidayat, Syahrul and Ikram, Nur Kusaira Khairul (2023) Stability Analysis of the Asiatic Acid-COX-2 Complex Using 100 ns Molecular Dynamic Simulations and Its Selectivity against COX-2 as a Potential Anti-Inflammatory Candidate. Molecules, 28 (9). ISSN 1420-3049, DOI https://doi.org/10.3390/molecules28093762.
Full text not available from this repository.Abstract
Asiatic acid, a triterpenoid compound, has been shown to have anti-inflammatory activity through the inhibition of the formation of cyclooxygenase-2 (COX-2) in vitro and in vivo. This study was conducted to determine the binding stability and the inhibitory potential of asiatic acid as an anti-inflammatory candidate. The study involved in vitro testing utilizing a colorimetric kit as well as in silico testing for the pharmacophore modeling and molecular dynamic (MD) simulation of asiatic acid against COX-2 (PDB ID: 3NT1). The MD simulations showed a stable binding of asiatic acid to COX-2 and an RMSD range of 1-1.5 angstrom with fluctuations at the residues of Phe41, Leu42, Ile45, Arg44, Asp367, Val550, Glu366, His246, and Gly227. The total binding energy of the asiatic acid-COX-2 complex is -7.371 kcal/mol. The anti-inflammatory activity of the asiatic acid inhibition of COX-2 was detected at IC50 values of 120.17 mu M. Based on pharmacophore modeling, we discovered that carboxylate and hydroxyl are the two main functional groups that act as hydrogen bond donors and acceptors interacting with the COX-2 enzyme. From the results, it is evident that asiatic acid is a potential anti-inflammatory candidate with high inhibitory activity in relation to the COX-2 enzyme.
| Item Type: | Article |
|---|---|
| Funders: | Padjadjaran University (1108/UN6.3.1/PT.00/2023) |
| Uncontrolled Keywords: | asiatic acid; COX-2; IC50; molecular dynamic simulation; anti-inflammatory |
| Subjects: | Q Science > Q Science (General) Q Science > QH Natural history |
| Divisions: | Faculty of Science > Institute of Biological Sciences |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 22 Jul 2025 02:55 |
| Last Modified: | 22 Jul 2025 02:55 |
| URI: | http://eprints.um.edu.my/id/eprint/50803 |
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