Universitas Indonesia Conferences, Asian Federation for Pharmaceutical Sciences (AFPS) 2019

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Docking Studies and Molecular Dynamics Simulation of Compounds Contained in Kaempferia Galanga L. to Lipoxygenase (LOX) for Anti-Inflammatory Drugs
Supandi Supandi, Yeni Yeni, Lusi Putri Dwita

Last modified: 2019-06-15


Inflammation is a self-protection response to begin the healing process. The goal is eliminating harmful stimuli, such as damaged cells, irritation and pathogens. However, the appeared symptoms in the form of redness, swelling, heat, pain and loss of function will interfere the body activities. Lipoxygenase (LOX) is an enzyme that plays a role in the oxidation of Arachidonic Acid (AA) to leukotrienes (LTs), the potent pro-inflammatory mediators. Kaempferia galanga L. is a natural remedy that suspected of having anti-inflammatory activity potential. The purposes of this study are predicting the activity of 21 compounds in Kaempferia galanga L., namely ethyl cinnamate, ethyl p-methoxycinamic acid, p-methoxycinamic acid, 3-carene-5-one, camphene, δ-3-carene, p-methoxy styrene, γ-pinene , β-myrcene, p-cymene, 1,8-cineole, iso-myrcene, camphor, α-terpineol, p-cymene- 8-ol, eucarvone, δ-cadinene, kaempferol, quercetin, cyanidin and delphinidin in inhibiting LOX and predicting the stability of ligand-LOX complex which has the greatest binding affinity. The used method was screening compounds through docking studies using PLANTS. The molecular dynamics simulation was conducted using GROMACS at 310 K. The greatest binding affinity is referred to δ-3-carene. The stability of δ-3-carene and LOX complex in molecular dynamics simulation showed stable results for 20 ns.