In silico approach in the evaluation of pro-inflammatory potential of polycyclic aromatic hydrocarbons and volatile organic compounds through binding affinity to the human toll-like receptor 4

Clicks: 1
ID: 287207
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

Ranked #3,655 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
Polycyclic aromatic hydrocarbons (PAHs) and volatile organic compounds (VOCs) are widespread across the globe as they exist in the environment in complex mixtures which could initiate respiratory illnesses. In this paper, the proinflammatory potential of various carcinogenic PAHs and VOCs were evaluated using an in silico approach. For the molecular docking, the structures of the ligands were obtained from PubChem, while the receptor was obtained from RCSB Protein Data Bank. Meanwhile, AutoDock Vina was utilized to obtain the best docking poses, and binding affinity value (kcal/mol) for each PAH and VOC bound to the human toll-like receptor 4 (TLR4). Indeno(1,2,3-cd)pyrene, benzo(ghi)perylene, and benzo[a]pyrene had the highest binding affinity values among the 14 PAHs studied. For the VOCs, benzene,1,4-dichlorobenzene, and styrene had the highest binding affinity with values of -3.6, -3.9, and -4.6 kcal/mol, respectively. Compounds could potentially induce inflammation if the affinities are higher than LPS (-4.1 kcal/mol), while compounds with lower affinity are less likely to cause inflammation. Statistical analysis and RMSF graphs for the molecular dynamics demonstrated that the receptor, TLR4, will maintain its structure despite ligand interactions. Overall, the structure of the TLR4 was considered inflexible. Keywords: in silico; molecular docking; molecular dynamics; TLR4; PAHs; VOCs; binding affinity; LPS
Reference Key
persistent_1760660902_68f18da6e5046 Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Sato, Yumika A.
Journal Malay Journal
Year 2022
DOI
DOI not found
URL
https://animorepository.dlsu.edu.ph/etdb_physics/18
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.