ArticleJournal of computer-aided molecular design2025
A systematic insight into glycycoumarin as potential IL-8/topo I inhibitor from natural products collected in Taibai mountain based on the combination of in silico and bioassay.
Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
10 authors.
Funding
Abstract
This study aimed to screen IL-8/topo I inhibitors from natural products collected in Taibai mountain and explore the underlying mechanisms. A natural product library of Taibai mountain (NPTM) was first constructed containing 186 compounds. Then, 15 and 6 potential inhibitors were screened using pharmacophore modeling for IL-8 and topo I, respectively. Molecular docking indicated that glycycoumarin was IL-8/topo I inhibitor. A 200 ns molecular dynamics simulation reflected high binding stability and favorable hydrogen bond interaction within glycycoumarin-IL-8/topo I complexes. MM/GBSA calculation showed that the binding free energy was - 12.81 kcal/mol and - 31.20 kcal/mol, and Pro 32 and DT 10 contributed most to glycycoumarin and IL-8, topo I, respectively. SMD simulation demonstrated a stable binding under physiological conditions with energy demands to dissociate from IL-8/topo I. Glycycoumarin decreased IL-8 production in the inflammatory cells, and exhibited obvious topo I inhibition, as well as strong cytotoxicity to three cancer cells. A PPI network revealed that glycycoumarin might work through proteoglycans in cancer (hsa05205) and IL-17 signaling pathway (hsa04657). These results improved current understanding of natural IL-8/topo I inhibitors from Taibai mountain. The combination of in silico and bioassay could provide a new strategy for exploring natural lead compounds against inflammation and cancer.
Indexed as
Identifiers
40493282What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.