AI Article Synopsis
- Researchers designed ten new chalcone derivatives targeting 5-lipoxygenase (5-LOX) using a molecular model, and evaluated their binding through a method called LUDI.
- They synthesized these compounds through a chemical reaction and tested their ability to inhibit 5-LOX in vitro, finding that di-O-prenylated versions were more effective than mono-O-prenylated ones.
- Notably, compound 5e demonstrated strong inhibition of 5-LOX at an IC(50) of 4 microM and showed anti-proliferative effects on breast cancer cells at a GI(50) of 9 microM.
Article Abstract
Ten novel mono- and di-O-prenylated chalcone derivatives were designed on the basis of a homology derived molecular model of 5-lipoxygenase (5-LOX). The compounds were docked into 5-LOX active site and the binding characteristics were quantified using LUDI. To verify our theoretical assumption, the molecules were synthesized and tested for their 5-LOX inhibitory activities. The synthesis was carried out by Claisen-Schmidt condensation reaction of mono- and di-O-prenylated acetophenones with appropriate aldehydes. 5-LOX in vitro inhibition assay showed higher potency of di-O-prenylated chalcones than their mono-O-prenylated chalcone analogs. Compound 5e exhibited good inhibition with an IC(50) at 4 microM. The overall trend for the binding energies calculated and LUDI score was in good qualitative agreement with the experimental data. Further, the compound 5e showed potent anti-proliferative effects (GI(50) at 9 microM) on breast cancer cell line, MCF-7.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.bmc.2010.06.107 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!