Analysis of Allopurinol, Cucurbitacin B, Morindine, and Piperine as Xanthine Oxidase Inhibitor by Molecular Docking

Fitria, Lailatul; Hermawan, Muhammad Alfian; Sakti, Sefihara Paramitha

doi:10.21776/ub.jsmartech.2019.001.01.2

Cited by 4 publications

(8 citation statements)

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“…4). The calculated IC 50 values of febuxostat and allopurinol in this assay were 0.02 and 0.82 mM, respectively, which were consistent with their reported values, 11,52 validating the results of this study.…”

Section: In Vitro Xanthine Oxidase Inhibitory Activity Of the Topscoring Compoundssupporting

confidence: 91%

Integrated in silico – in vitro strategy for the discovery of potential xanthine oxidase inhibitors from Egyptian propolis and their synergistic effect with allopurinol and febuxostat

et al. 2022

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Section: In Vitro Xanthine Oxidase Inhibitory Activity Of the Topscoring Compoundssupporting

confidence: 91%

Integrated in silico – in vitro strategy for the discovery of potential xanthine oxidase inhibitors from Egyptian propolis and their synergistic effect with allopurinol and febuxostat

et al. 2022

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“…Oxidative stress caused by an imbalance between antioxidants and the production of oxidants, including ROS, is known to contribute to the degenerative process [16]. ROS is a relatively high oxidant molecule, is very unstable so it quickly reacts in front of other molecules.…”

Section: Measuring the Width Of The White Matter Area Using The Imagej Applicationmentioning

confidence: 99%

Effects of Mango Mistletoe (Dendrophthoe pentandra L. Miq) Extracts on Brain in Hypertensive Rats Treated with Deoxycorticosterone Acetate (DOCA)-Salt

2021

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Mango mistletoe (Dendrophthoe pentandra) is a plant that has the potential as a medicinal plant. Mango mistletoe is reported to contain the flavonoids quercetin, mesoinositol, rutin, and tannins. Hypertension as a non-communicable disease is a very serious health problem experienced by people in developing countries. Hypertension can be caused by high ROS (reactive oxygen species) which can inhibit oxygen flow to the heart and brain. Antioxidants can reduce the risk of hypertension. Damage to the brain due to hypertension is manifest in the white matter area. This study aimed to see how the histopathological profile of the brain in hypertensive rats (DOCA-Salt) which were given mango mistletoe methanolic extract (MMME) by experimental method. The number of tested animals was 25 male Wistar rats divided into 5 groups, each group contained 5 rats, they were negative control (Control-) as normotension, positive control (Control+) as inducer, and the treatment group with the provision of MMME at a dose of 50 mg / kgBW, 100 mg / kgBW, and 200 mg / kgBW. Data were analyzed using JAMOVI 1.1.9.0. Based on the results of the study showed that the difference in significant values between all groups was p<0.05. So, that giving EMBM to male rat significantly can decrease the number of cell necrosis and affect the width of the white matter area of the brain. The three dose variations did not show a significant difference, so this effect was controlled by the MMME dose of 50 mg / KgBW which was the optimum dose in reducing the amount of cell necrosis in the white matter area of the male Wistar rat brain.

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“…The conformation with the lowest energy is the conformation with the strongest binding. Binding energy itself is the sum of the intermolecular forces upon the receptor-ligand complex [22].…”

Section: Docking Analysismentioning

confidence: 99%

“…The energy affinity from the docking results between Keap1 and glucoraphanin was -318.01 kcal.mol -1 (Table 4). This number of energy states the intermolecular forces upon the receptorligand complex [22].…”

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Virtual Prediction of The Effect Phenolic And Glucosinolate Compounds In Broccoli (Brassica Oleracea) On Anti-aging As Stimulant Nrf-2

Hikmawati

Alam

Ainnayah

et al. 2020

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Aging is caused by an imbalance between antioxidants and ROS. Nuclear Factor Erythroid 2-related factor 2 (Nrf2) is a transcription factor that regulates antioxidant genes. Under normal conditions, Nrf2 will bind keap1 and cause degradation of Nrf2. Nrf2 activation can be stimulated by secondary metabolites, such as glucosinolate (glucoraphanin and sulforaphane) and phenolic (kaempferol and quercetin) groups found in broccoli (Brassica oleracea). The purposes of this study were to analyze the interaction of the four compounds with Keap1 through molecular docking, to identify interactions that inhibit Keap1, and also to know the bioactivity scores, drug-likeness, and bioactivity prediction of each compound. The Nrf2-Keap1 protein (ID: 2FLU) structure was retrieved from the protein database, whereas the quercetin (CID: 5280343); kaempferol (CID: 5280863), sulforaphane (CID: 5350), and glucoraphanin (CID: 656556) were obtained from the PubChem Database. Molecular docking was done with HEX 8.0. The docking results were visualized with Discovery Studio 2020. Drug-likeness and bioactivity scores of the compounds were identified using mollinspiration. Prediction of bioactivity was carried out with PASS Online. The results showed that the binding energy of quercetin with Keap1 was -268.72 kcal.mol -1 , and glucoraphanin with Keap1 was -318.01 kcal.mol -1 . We found that quercetin from the phenolic group and glucoraphanin from the glucosinolate group had a strong interaction with Keap1, indicated by the number of interactions occurred and the smaller energy needed. Hence both compounds could inhibit the interaction of Keap1-Nrf2. Consequently, Nrf2 could transcribe antioxidant genes. The interaction between Keap1 and quercetin may play a role related to ROS reduction activities, such as enhancing HMOXI expression. This study indicates that quercetin has more potential in drug development as peroxidase inhibitors.

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Analysis of Allopurinol, Cucurbitacin B, Morindine, and Piperine as Xanthine Oxidase Inhibitor by Molecular Docking

Cited by 4 publications

References 0 publications

Integrated in silico – in vitro strategy for the discovery of potential xanthine oxidase inhibitors from Egyptian propolis and their synergistic effect with allopurinol and febuxostat

Integrated in silico – in vitro strategy for the discovery of potential xanthine oxidase inhibitors from Egyptian propolis and their synergistic effect with allopurinol and febuxostat

Effects of Mango Mistletoe (Dendrophthoe pentandra L. Miq) Extracts on Brain in Hypertensive Rats Treated with Deoxycorticosterone Acetate (DOCA)-Salt

Virtual Prediction of The Effect Phenolic And Glucosinolate Compounds In Broccoli (Brassica Oleracea) On Anti-aging As Stimulant Nrf-2

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