&lt;i&gt;In silico&lt;/i&gt; targeting of interleukin-6 by natural compounds

Zhou, Wei; Cai, Jun; Yuan, Feng; Ma, Min; Yin, Feng

doi:10.3329/bjp.v9i3.19065

Cited by 6 publications

(7 citation statements)

References 26 publications

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“…Thus, the development of strategies is based on these two factors. Compounds of natural origin are invaluable in novel drug discovery, and many natural compounds have been reported to have dual functions [17,20]. The present study was focused on a compound with antimicrobial and anti-inflammatory properties.…”

Section: Resultsmentioning

confidence: 99%

“…The objective of the present study was to use Computer-Aided Drug Design (CADD) to study the effectiveness of rocaglamide, a known antimicrobial and anti-inflammatory agent [16], as an anti-periodontitis agent. For this purpose, CADD, which has become a promising tool in new drug discovery [17], was used to target IL23p19 and IL-17 with rocaglamide.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Molecular docking studies on rocaglamide, a traditional Chinese medicine for periodontitis

Yan¹,

Zhang²,

Wang³

et al. 2018

Trop. J. Pharm Res

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Purpose: To undertake an in silico assessment of rocaglamide as a potential drug therapy for periodontitis (dental arthritis). Method: Lamarckian algorithm-based automated docking approach using AutoDock4.2 tool was applied for calculating the best possible binding mode of rocaglamide to , the targets of anti-inflammatory drugs in periodontal disease. Results: The top two interactions of rocaglamide with IL-17 (ΔG = -5.45 and -4.83 kcal/mol) were more spontaneous, and the physical interactions (two hydrogen bonds and one π-πbond) generated in the two IL-17-rocaglamide complexes were higher in number than in IL-23p14-rocaglamide complexes. Conclusion: In silico analysis of rocaglamide, a known antimicrobial and anti-inflammatory agent, is a promising natural candidate for periodontitis therapy, and should be further subjected to in vitro and in vivo anti-periodontitis investigations.Keywords: Periodontitis, Inflammation, Rocaglamide, Molecular docking, Lamarckian algorithm, IL23p19, This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular docking studies on rocaglamide, a traditional Chinese medicine for periodontitis

Yan¹,

Zhang²,

Wang³

et al. 2018

Trop. J. Pharm Res

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“…Arginine (Arg) at the 179 th position of IL-6 plays an important role targeting this particular site in IL-6 will impair its normal function. These compounds may crucial in blocking considerably elevated IL-6 in the serum of rheumatoid arthritis patients 38 . Vkronique fontaine et al, (1993) reported that the 171 -179 amino acids deletion of human interleukin -6 (IL-6) leads biological inactivation of IL-6.…”

Section: Genisteinmentioning

confidence: 99%

Untitled

2018

IJPSR

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Pergularia daemia and Terminalia catappa L. Leaf extracted with hydroethanol and the extracts were separated by silica gel column chromatography. The selected column fractions are used in GC-MS analysis, from the GC-MS results eight phytochemical compounds are selected based on their biological activities. In the present work we predict the interaction of the selected targeted proteins (CYP2E1, UDP-GT, GST and Nrf 2 binding site in keap1 protein,IL-6) with bioactive compounds of the extracts (HAEPD and HAETC) by molecular docking studies. The number of bioactive compounds present in HAEPD and HAETC, and there phytochemicals are responsible for various biological as well as hepatoprotective and anti hepatotoxic properties of the plant extracts.

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“…Computational analysis is an important technique for determining the potential of astragalin in inhibiting C-C motif chemokine ligand 28 (CCL28). Virtual screening tools provide an easy way to identify therapeutic targets suitable for multiple ligands 8 .…”

Section: Introductionmentioning

confidence: 99%

In silico docking analysis of CCL28 (C-C motif chemokine ligand 28) and astragalin as the potential inhibitor of rheumatoid arthritis

2019

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Background: Rheumatoid arthritis is an inflammatory and chronic disease of the joints affecting 1% of the world’s population. Women are three times more likely to be affected than men. Many drugs are being used for the treatment of rheumatoid arthritis but they often have severe side effects. C-C motif chemokine ligand 28 (CCL28) recruits leukocytes and other proinflammatory factors to the site of joint inflammation. The purpose of the present research is the computational evaluation of astragalin, a natural flavonoid extracted from black tea, as an inhibitor of CCL28 by in silico docking. Methods: The three-dimensional structure of CCL28 to act as a molecular target was obtained from the Protein Data Bank (PDB ID: 6CWS). The quality of the CCL28 structure was assessed using Phyre2 and Molecular Operating Environment (MOE) software was used for binding affinity analysis. Astragalin served as a ligand for docking and naproxen, a known drug for rheumatoid arthritis, was used as a standard for comparison. Results: In molecular docking, astragalin showed significant binding affinity with the CCL28 target molecule, with a binding energy of -5.40 kcal/mol, in comparison with naproxen which has a binding energy of -4.87 kcal/mol. Astragalin has strong binding affinity for CCL28 as compared to standard naproxen. Conclusion: This study revealed that astragalin could have the potential to serve as an inhibitor of CCL28 for the treatment of rheumatoid arthritis.

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<i>In silico</i> targeting of interleukin-6 by natural compounds

Cited by 6 publications

References 26 publications

Molecular docking studies on rocaglamide, a traditional Chinese medicine for periodontitis

Molecular docking studies on rocaglamide, a traditional Chinese medicine for periodontitis

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In silico docking analysis of CCL28 (C-C motif chemokine ligand 28) and astragalin as the potential inhibitor of rheumatoid arthritis

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