Molecular Docking and Toxicity from Temulawak Rhizome (Curcuma xanthorrhiza Roxb.) against COX-2

Meilinda setya praceka; Ellen N. Yunita; Cleopatra D. Semesta; Refitha N. Putri; Nazwa N. Mikdar; Elsa N. Sitinjak; Luthfi U. Setyawati; Muchtaridi Muchtaridi

doi:10.24198/ijpst.v1i1.43808

Molecular Docking and Toxicity from Temulawak Rhizome (Curcuma xanthorrhiza Roxb.) against COX-2

Meilinda setya praceka, Ellen N. Yunita, Cleopatra D. Semesta, Refitha N. Putri, Nazwa N. Mikdar, Elsa N. Sitinjak, Luthfi U. Setyawati, Muchtaridi Muchtaridi

Abstrak

Temulawak rhizome (Curcuma xanthorrhiza Roxb.) is a rhizome that comes from the Zingiberaceae
tribe. Temulawak rhizome is commonly used as a traditional medicine in Indonesia as an antiinflammatory.
The purpose of this study was to provide information on the potential of temulawak
rhizome as a COX-2 inhibitor drug candidate and its toxicity to shrimp larvae (Artemia salina Leach.).
The methods used are Lipinski Rule of Five prediction, PreADMET, molecular docking, pharmacophore
screening, and BSLT toxicity test. The results obtained show that the lowest Gibbs energy is produced
by curcumin (-9.65 kcal/mol), has a pharmacophore hit value, meets the Lipinski rule of five, predicts
a good pharmacophore profile, but curcumin has mutagenic properties and is classified as toxic after
being tested. with the BSLT method. So that it can be concluded that curcumin has the potential to
become an anti-inflammatory drug, but further studies are needed and modifications to the molecular
structure of the compound can be carried out so that the tested compound can produce better activity.

Kata Kunci

Anti-inflammatory, Lipinski Rule of Five, Molecular Docking, Pharmacokinetic, Temulawak Rhizome, Toxicity Test.

Teks Lengkap:

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Referensi

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DOI: https://doi.org/10.24198/ijpst.v1i1.43808