Premium
Cover Picture: Integration of Multiple Analytical and Computational Tools for the Discovery of High‐Potency Enzyme Inhibitors from Herbal Medicines (ChemMedChem 23/2016)
Author(s) -
Song HuiPeng,
Wang Hong,
Liang JinXiu,
Qian Cheng,
Wu SiQi,
Xu WenJun,
Wu Bin,
Liu XinGuang,
Li Ping,
Yang Hua
Publication year - 2016
Publication title -
chemmedchem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201600586
Subject(s) - drug discovery , virtual screening , chemistry , potency , cheminformatics , computational biology , front cover , combinatorial chemistry , docking (animal) , binding affinities , chromatography , computer science , biochemistry , cover (algebra) , computational chemistry , biology , medicine , engineering , receptor , mechanical engineering , in vitro , nursing
The front cover picture shows the strategy of integrating analytical and computational tools for discovery of high‐potency xanthine oxidase inhibitors from Ginkgo biloba leaves. The fishing process represents an affinity‐based screening approach of ultrafiltration liquid chromatography–mass spectrometry (LC–MS) that can directly grab bioactive agents from a mixture using an enzyme bait. Although the method has obvious advantages in high throughput and low cost, it is easily limited by false positives due to nonspecific binding between compounds and nonfunctional sites. Thus, molecular docking (upper left) is introduced to further analyze the binding modes, which is helpful for exact identification of valuable drug candidates. More information can be found in the Full Paper by Ping Li, Hua Yang et al. on page 2588 in Issue 23, 2016 (DOI: 10.1002/cmdc.201600489).