{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Musfiroh I"],"funding":["Padjadjaran University"],"pagination":["3762"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10180211"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["28(9)"],"pubmed_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 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 -7.3"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["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."],"pmcid":["PMC10180211"],"funding_grant_id":["1108/UN6.3.1/PT.00/2023"],"pubmed_authors":["Musfiroh I","Hidayat S","Ikram NKK","Kartasasmita RE","Ibrahim S","Muchtaridi M"],"additional_accession":[]},"is_claimable":false,"name":"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.","description":"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 -7.3","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Apr","modification":"2025-04-04T10:19:46.554Z","creation":"2025-02-19T00:12:28.246Z"},"accession":"S-EPMC10180211","cross_references":{"pubmed":["37175172"],"doi":["10.3390/molecules28093762"]}}