In silico insights on the pro-inflammatory potential of polycyclic aromatic hydrocarbons and prospective anti-inflammatory capacity of andrographis paniculata phytocompounds

Clicks: 2
ID: 287224
2022
Free PDF
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Steady

Ranked #1,984 of 3,757 articles by views in Malay Journal

Most read Least read

Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 3,757 in total.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
Inflammation, linked to various diseases, is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of Andrographis paniculata (AP) phytocompounds as prospective inhibitors of the Nuclear Factor Kappa B (NF-κB) p50 transcription factor are investigated via in silico techniques. The molecular docking of the PAHs and AP phytocompounds is performed in AutoDock Vina by calculating their binding energies. The molecular dynamics simulations (MDS) of the apo and ligand-bound complex of the top binding ligands were performed in CABS-flex. The agonists, which included the PAHs indeno(1,2,3-cd)pyrene (IP), and dibenz(a,h)anthracene (DahA), had the highest binding energies of −10 kcal/mol and −9.2 kcal/mol, respectively. The most stable antagonists in the binding site with binding energies to the NF-κB p50 were the AP phytocompounds with −5.6 kcal/mol for ergosterol peroxide and −5.3 kcal/mol for 14-deoxy-14,15-dehydroandrographolide. The MDS of the apo human TLR4 and PAH-bound TLR4, and the apo p50 and the AP phytocompound-bound NF-κB p50 showed minimal fluctuations. These results reveal that IP and DahA are significant inducers of inflammation, whereas ergosterol peroxide and 14-deoxy-14,15-dehydroandrographolide are inhibitors of the NF-κB pathway. Furthermore, the study theorizes that any inflammatory activity induced by PAH can be potentially inhibited by A. paniculata phytocompounds
Reference Key
persistent_1760660951_68f18dd73ab97 Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Julaton, Trixia Angelika E,
Journal Malay Journal
Year 2022
DOI
DOI not found
URL
https://animorepository.dlsu.edu.ph/etdb_physics/11
Keywords Keywords not found

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.