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.
COX-2
IC50
anti-inflammatory
asiatic acid
molecular dynamic simulation
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
27 Apr 2023
27 Apr 2023
Historique:
received:
06
03
2023
revised:
21
04
2023
accepted:
25
04
2023
medline:
15
5
2023
pubmed:
13
5
2023
entrez:
13
5
2023
Statut:
epublish
Résumé
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 Å 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 IC
Identifiants
pubmed: 37175172
pii: molecules28093762
doi: 10.3390/molecules28093762
pmc: PMC10180211
pii:
doi:
Substances chimiques
Cyclooxygenase 2
EC 1.14.99.1
asiatic acid
9PA5A687X5
Anti-Inflammatory Agents
0
Pentacyclic Triterpenes
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Padjadjaran University
ID : 1108/UN6.3.1/PT.00/2023
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