Structure-Based in Silico Study of 6-Gingerol, 6-Ghogaol, and 6-Paradol, Active Compounds of Ginger (Zingiber officinale) as COX-2 Inhibitors

Saptarini, Nyi Mekar; Sitorus, Evi Yanti; Levita, Jutti

doi:10.5539/ijc.v5n3p12

Cited by 16 publications

(14 citation statements)

References 6 publications

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“…One such alternative tool is the in silico drug design or the computer-aided drug design. In silico drug design can play a significant role in all stages of drug development from the preclinical discovery stage to late stage clinical development [19]. The results obtained in silico screening have shown that it represents the best way to get accurate results in a very short period and saving manner [20].…”

Section: Resultsmentioning

confidence: 99%

In Silico Docking Roselle (Hibiscus Sabdariffa L.) Calyces Flavonoids as Antimalarial Against Plasmepsin 1 and Plasmepsin 2

Nerdy¹

2017

Asian J Pharm Clin Res

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Objective: Study the in silico plasmepsin 1 and plasmepsin 2 inhibition antimalarial effects of roselle (Hibiscus sabdariffa L.) calyces flavonoids compared to artemisinin as astandard compound for antimalarial to inhibit plasmepsin 1 and plasmepsin 2.Methods: Partition coefficient was predicted by the ChemDraw Ultra. In silico molecular docking was done by Protein-Ligand ANT System. Visualization was done by Yet Another Scientific Artificial Reality Application. Connector for Windows operation system to Linux operation system was done by Co Pendrive Linux. Three dimensions enzyme structure models used in this research were plasmepsin 1 and plasmepsin 2 with the protein data bank code 3QS1 and 1LEE obtained through the website http://www.rcsb.org/pdb. Two dimensions and three dimensions conformation model of compounds were generated by Marvin Sketch.Results: Partition coefficient of roselle calyces flavonoids quercetin, gossypetin, hibiscetin, and artemisinin, respectively, were 0.58, -0.44, -0.43, and 3.17. Higher partition coefficient means easier to penetrate into the cell. Docking score of roselle calyces flavonoids quercetin, gossypetin, hibiscetin, and artemisinin to plasmepsin 1, respectively, were -70.1989, -70.9454, -70.5870, and -61.7685 to plasmepsin 2, respectively, were -73.8620, -76,0086, -78.8930, and -61.7437. Lower docking score means a better potential activity to protein enzyme. Conclusion:Roselle calyces flavonoids (quercetin, gossypetin, and hibiscetin) show the stronger activity than artemisinin to inhibit plasmepsin 1 and plasmepsin 2.

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Section: Resultsmentioning

confidence: 99%

In Silico Docking Roselle (Hibiscus Sabdariffa L.) Calyces Flavonoids as Antimalarial Against Plasmepsin 1 and Plasmepsin 2

Nerdy¹

2017

Asian J Pharm Clin Res

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“…Indeed the use of Ginger as traditional medicine since immemorial decades as a curative for several diseases, including cancer, diabetes, bronchitis and arthritis… etc (Mashhadi et al, 2013). Several evidences had suggested that Ginger and its active constituents suppress the tumor cell growth, induces apoptosis in a variety of cancers (Radhakrishnan et al, 2014), inhibits vascular endothelial growth factor (VEGF), leads to the cell cycle arrest at G1 phase (Kim et al, 2005) and reduces the inflammatory molecules like Cyclooxgenease (COX2) (Saptarini et al, 2013). In the present manuscript, we hypothesize that Ginger/ its derivatives (6-Gingerol and 6-Shogaol) function as promising nutraceuticals to block both angiogenesis and lymphangiogenesis and metastatic progression.…”

Section: Introductionmentioning

confidence: 99%

Molecular Docking Studies to Understand the Potential Role of Ginger Compounds (6-Gingerol and 6-Shogaol) on Anti-Angiogenic and Anti-Lymphangiogenic Mechanisms

Nanchari¹,

Perugu²,

Venkatesan³

2019

IJC

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Background: 6-Gingerol and 6-Shogaol are novel biologically active phenol compounds isolated from rhizomes of Ginger (Zingiber officinale Roscoe), which has a potential role as anti-inflammatory, anti-oxidant and apoptotic. Till date there are no scientific reports on the functional properties of Ginger against the molecular mechanisms of angiogenesis, lymphangiogenesis, and metastasis. Hence, in the present study we have explored the feasibility of active ginger compounds (6-Gingerol and 6-Shogaol) to validate their molecular mechanisms on angiogenesis and lymphangiogenesis in breast cancer progression through in silico approach. Methodology: Studies have been targeted to find the interactions between selected protein receptors, which play a pivotal role in angiogenesis and lymphangiogenesis and ligands of Ginger compounds (6-Gingerol and 6-Shogaol) by using Accelrys discovery studio 2.5, followed by analysis of data. Results: Based on the in silico approaches, we found the best interactions between ginger compounds (6-Gingerol and 6-Shogaol) and targeted protein molecules as shown less than 3.10 A0H-bond distance to indicate higher binding affinity and stronger interactions and high docking scores. We demonstrate docking interactions of 6-Gingerol with the proteins involved in angiogenesis like VEGF-A (3QTK), VEGFR-1 (5ABD), VEGFR-2/VEGF-E COMPLEX (3V6B, Angiopoietin-2 (4JZC), PDGF-B (4QCI), KDR (5EW3) and with the proteins involved in lymphangiogenesis such as VEGF-C(2XIX), VEGF-C in complex with domains of 2 and 3 of VEGFR2 (2X1W), NRP2(4QDS) and Neuropilin-1/VEGF-A complex (4DEQ). Similarly, our data shows that 6-Shogaol also interacts with angiogenic specific proteins, like [VEGF-A (3QTK), VEGFR-1 (5ABD), VEGFR-2/VEGF-E COMPLEX (3V6B), Angiopoietin-2 (4JZC), PDGF-B (4QCI), KDR (5EW3)] and lymphangiogenesis [VEGF-C(2XIX), VEGF-C in complex with domains of 2 and 3 of VEGFR2 (2X1W), NRP2(4QDS) and Neuropilin-1/VEGF-A complex (4DEQ)]. Discussion: In silico approaches suggest a stronger binding affinity between the ginger compounds (6-Gingerol and 6-Shogaol) and selected proteins critical in angiogenesis and lymphangiogenesis. The present study underlines the feasibility of neutraceuticals to target the pathways participating in breast cancer progression through neovascularization. Our results also advocate 6-Gingerol to be more potent inhibitor of lymphangiogenesis assessed by its binding efficacy with VEGF-C and NRP2 (4QDS) as compared against 6-Shogaol.

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“…Some molecular modeling and docking studies with ginger components have already been mentioned in sections 3.2 to 3.4 31,34,36 . These studies have demonstrated that the ginger component 6-gingerol can inhibit COX-2, leukotriene A4 hydrolase protein and serotonin receptor subtype 5-HT 1A .…”

Section: Molecular Modeling and Docking Studies With Ginger Componentsmentioning

confidence: 99%

“…Saptarini et al 31 have performed in silico docking of 6-gingerol, 6-shogoal and 6-paradol in the binding pockets of COX-1 and COX-2 enzymes. The binding site explored was identical to the binding site for the potent anti-inflammatory drugs flurbiprofen and SC-558.…”

Section: Anti-inflammatory Activitymentioning

confidence: 99%

Untitled

2015

IJPSR

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Structure-Based in Silico Study of 6-Gingerol, 6-Ghogaol, and 6-Paradol, Active Compounds of Ginger (Zingiber officinale) as COX-2 Inhibitors

Cited by 16 publications

References 6 publications

In Silico Docking Roselle (Hibiscus Sabdariffa L.) Calyces Flavonoids as Antimalarial Against Plasmepsin 1 and Plasmepsin 2

In Silico Docking Roselle (Hibiscus Sabdariffa L.) Calyces Flavonoids as Antimalarial Against Plasmepsin 1 and Plasmepsin 2

Molecular Docking Studies to Understand the Potential Role of Ginger Compounds (6-Gingerol and 6-Shogaol) on Anti-Angiogenic and Anti-Lymphangiogenic Mechanisms

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