In silico analysis of isocoumarin compounds targeting lanosterol C-14 α-demethylase and its potential inhibition of ergosterol synthesis in Candida albicans
Clicks: 5
ID: 284740
2023
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.
Reader Engagement
Steady Performance
1.2
/100
5 views
1 readers
AI Quality Assessment
Not analyzed
Readership in this journal
SteadyRanked #300 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 mintedCreate 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
Abstract
Candida spp. is known to cause infections such as candidiasis, with Candida albicans as the most common causative agent of the disease. Although there is an abundance of antifungal compounds and agents that are currently being utilized for its treatment, recent studies have shown that there is an emergence of antifungal drug resistance. With this, the discovery of novel bioactive antifungal agents such as isocoumarins is vital. Isocoumarins have been found to be promising candidates in the search for novel antifungal agents and its biological activities. The study aimed to determine the ligand-receptor interactions of the top ten binding isocoumarin compounds with lanosterol C-14 𝛼-demethylase of Candida albicans via molecular docking and its potential to inhibit the biosynthesis of ergosterol. The 307 isocoumarin compounds from endophytic fungi were screened for their absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters and drug-likeness properties and were assessed for their binding affinities. The ten best binding isocoumarins were ran through BIOVIA Studio Visualizer to observe the ligand-receptor interactions involved in the strengthening and stabilizing of the compounds to the C-14 𝛼-demethylase binding site. Sg17-1-4 (Isocoumarin 269) was found to be a promising candidate in targeting the biosynthesis of ergosterol through the inhibition of lanosterol C-14 𝛼-demethylase with a binding affinity of -10.9 kcal/mol. The presence of a lactone ring through conventional hydrogen bonding with the amino acid side chains, and the presence of the heme group near the isocoumarin core may be a key component that contributes to the strong binding affinity of the compound to lanosterol C-14 𝛼-demethylase. By understanding the underlying mechanism as to how isocoumarin compounds interact with C-14 𝛼-demethylase may pave the way for the development of new drug or therapies against Candida infections.
| Reference Key |
persistent_1760653543_68f170e7a1bec
Use this key to autocite in the manuscript while using
SciMatic Manuscript Manager or Thesis Manager
|
|---|---|
| Authors | Fernandez, Miles C. |
| Journal | Malay Journal |
| Year | 2023 |
| DOI |
DOI not found
|
| URL | |
| 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.