The Active Compound of Bangle Essential Oil as Cyclooxygenase-2 (Cox-2) Inhibitor: In Silico Approach
In: Jurnal Kimia Valensi, Jg. 6 (2020), Heft 2, S. 156-168
Online
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Zugriff:
Fever is a condition where the body temperature rises above normal or more than 37 o C and also tend to be an initial clinical manifestation of the use of antipyretic drugs that cause toxicity such as on the liver due to prolonged usage . Particularly, the b angle ( Zingiber purpureum Roxb.) is one of the Zingiberaceae plants that contain essential oils used for the treatment of fever. Therefore, this research aimed to identify active compounds which have antipyretics potential with the in silico approach. The simulation of molecular docking showed 1,4-naphthalenedione-2-ethyl-3-hydroxy was able to attach to the binding site of cyclooxygenase-2 (COX-2) and interact with main residues that constituted the active cavity of COX-2. While the simulation of molecular dynamics suggested that the bound compound was stable at 4 ns, that is the time taken. The binding free energies expected by the MM-PBSA method indicated the 1,4-naphthalenedione-2-ethyl-3-hydroxy had a higher affinity than a native ligand (2-[(2,6-dichloro-3-methyl-phenyl)-amino] benzoic acid, JMS) and paracetamol. This suggested its capacity for advancing as a new COX-2 inhibitor.
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The Active Compound of Bangle Essential Oil as Cyclooxygenase-2 (Cox-2) Inhibitor: In Silico Approach
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Autor/in / Beteiligte Person: | Aas Nuraisah Aas Nuraisah ; Ruswanto, Ruswanto ; Gina Septiani Agustien ; Mardianingrum, Richa |
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Zeitschrift: | Jurnal Kimia Valensi, Jg. 6 (2020), Heft 2, S. 156-168 |
Veröffentlichung: | Syarif Hidayatullah Jakarta State Islamic University, 2020 |
Medientyp: | unknown |
ISSN: | 2548-3013 (print) ; 2460-6065 (print) |
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