Molecular Docking Studies of Selected Flavonoids on Inducible Nitric Oxide Synthase (INOS) in Parkinson's Disease

Baul, Himadri Shekhaar; Muniyan, Rajiniraja

doi:10.5958/0974-360x.2018.00676.5

Cited by 11 publications

(2 citation statements)

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“…Similarly, our findings demonstrate that HCA interacts with COX-2 forming H-bonds with Arg120. Studies have reported that molecular docking of certain flavonoids including quercetin against iNOS involved the interactions with the active site residues Ile119, Thr109, Ser118, Trp461, Met480 that suggested causing inhibition of iNOS [90,91]. This is in agreement with the present study which showed favorable interaction of HCA with iNOS effectively involving Ile119 as well as Thr109 amino acid residues.…”

Section: Discussionsupporting

confidence: 92%

Molecular docking prediction and in vitro studies elucidate anti-inflammatory effect of Garcinia extract against inducible nitric oxide synthase and cyclooxygenase-2 targets

Kalita

Das

et al. 2022

Beni-Suef Univ J Basic Appl Sci

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Background Garcinia is a tropical plant that has been traditionally used in medicinal folklore for its potential antioxidant, antibacterial, anti-hyperlipidemic, anti-diabetic, hepatoprotective, etc. In this study, methanolic extract of Garcinia herbal supplement (GME) and its important phytoconstituents (Garcinol and hydroxycitric acid) were evaluated for their inhibitory action against important inflammatory markers iNOS and COX-2 in lipopolysaccharide-induced RAW 264.7 cells. iNOS and COX-2 play a major role in the process of inflammation, and inhibition of these molecules will help to alleviate the inflammatory process. The cells were pre-treated with two doses of GME (115 µg/ml and 230 µg/ml); Ggarcinol (6 µM and 12 µM); hydroxycitric acid (17.5 µg/ml and 35 µg/ml) followed by stimulation with 1 µg/ml of LPS for 24 h. Results The results of the study demonstrated that Garcinia and its active components Garcinol and HCA play an important role in suppressing LPS-induced relative mRNA expression of iNOS, COX-2, and subsequent reduction in the levels of total nitric oxide and prostaglandinE2. Molecular docking analysis of Ggarcinol and HCA with iNOS and COX-2 proteins showed potent interactions with negative binding energies. Conclusions This study suggests that Garcinia possess anti-inflammatory activity thus providing a possibility for drug designing as iNOS and COX-2 inhibitor. Graphical Abstract

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Section: Discussionsupporting

confidence: 92%

Molecular docking prediction and in vitro studies elucidate anti-inflammatory effect of Garcinia extract against inducible nitric oxide synthase and cyclooxygenase-2 targets

Kalita

Das

et al. 2022

Beni-Suef Univ J Basic Appl Sci

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“…T376 exhibited a polar interaction (Figure 5d). The results obtained from molecular docking made it possible to show that IZP presented interactions with residues of the active site W461, E377, I462, and W463 [25].…”

Section: Binding Interaction Of Izalpinin With Key Targetsmentioning

confidence: 99%

Anti-Inflammatory Effect of Izalpinin Derived from Chromolaena leivensis: λ-Carrageenan-Induced Paw Edema and In Silico Model

et al. 2023

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The flavonoid izalpinin was isolated from the aerial parts of Chromolaena leivensis. Its structural determination was carried out using MS and NMR spectroscopic techniques (1H, 13C). This compound was evaluated for its anti-inflammatory effect in a rat model on λ-carrageenan-induced plantar edema. Paw inflammation was measured at one-hour intervals for seven hours following the administration of λ-carrageenan. Serum creatine kinase (CK) levels were evaluated, obtaining statistically significant results with the treatments at doses of 10 mg/kg (* p < 0.01) and 20 mg/kg (** p < 0.005). The anti-inflammatory effect of the compound was evaluated by using plethysmography, and the results showed significant differences at the three concentrations (10 mg/kg, 20 mg/kg, 40 mg/kg) in the first and third hours after treatment. * p < 0.05; ** p < 0.001; **** p < 0.0001 vs. the negative control group treated with vehicle (DMSO). Lastly, molecular docking analyses reveal that izalpinin has a strong binding affinity with five target proteins involved in the inflammatory process. The analysis using molecular dynamics allowed demonstrating that the ligand–protein complexes present acceptable stability, with RMSD values within the allowed range.

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Acacetin: Advances on Resources, Biosynthesis, Bioavailability, Bioactivity, and Pharmacology

Liu

2023

Handbook of Dietary Flavonoids

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Molecular Docking Studies of Selected Flavonoids on Inducible Nitric Oxide Synthase (INOS) in Parkinson's Disease

Cited by 11 publications

References 0 publications

Molecular docking prediction and in vitro studies elucidate anti-inflammatory effect of Garcinia extract against inducible nitric oxide synthase and cyclooxygenase-2 targets

Molecular docking prediction and in vitro studies elucidate anti-inflammatory effect of Garcinia extract against inducible nitric oxide synthase and cyclooxygenase-2 targets

Anti-Inflammatory Effect of Izalpinin Derived from Chromolaena leivensis: λ-Carrageenan-Induced Paw Edema and In Silico Model

Acacetin: Advances on Resources, Biosynthesis, Bioavailability, Bioactivity, and Pharmacology

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