The adverse effects of Polygonum (P.) multiflorum, including abnormal bilirubin metabolism, are a serious public health issue. As uridine diphosphate (UDP)-glucuronosyltransferase 1A1 (UGT1A1) is the only enzyme responsible for bilirubin metabolism, ...
Interdisciplinary sciences, computational life sciences
Dec 13, 2017
Acetylcholine esterase (AChE) is one of the targeted enzymes in the therapy of important neurodegenerative diseases such as Alzheimer's disease. Many studies on carbazole- and oxazolone-based compounds have been conducted in the last decade due to th...
Journal of chemical information and modeling
Dec 13, 2017
Effective in silico compound prioritization is a critical step to identify promising drug candidates in the early stages of drug discovery. Current computational methods for compound prioritization usually focus on ranking the compounds based on one ...
In view of the pressing need to identify new antibacterial agents able to combat multidrug-resistant bacteria, we investigated a series of fused selenazolinium derivatives (-) regarding their in vitro antimicrobial activities against 25 ESKAPE-pathog...
European journal of medicinal chemistry
Dec 7, 2017
In search of potent and safe antifungal agents, herein, we report the synthesis, characterization and biological activities of triazole-oxadiazole compounds. The structural verification of the molecules was carried out by H NMR, C NMR and mass spectr...
Development of new antimicrobial agents is a good solution to overcome drug-resistance problems. From this perspective, new quinoxaline derivatives bearing various bioactive heterocyclic moieties (thiadiazoles, oxadiazoles, pyrazoles and thiazoles) w...
Journal of chemical information and modeling
Nov 27, 2017
Matched molecular pair (MMP) analyses are widely used in compound optimization projects to gain insights into structure-activity relationships (SAR). The analysis is traditionally done via statistical methods but can also be employed together with ma...
In this paper, novel cationic chitosan derivative possessing 1,2,3-triazolium and pyridinium groups was synthesized conveniently via cuprous-catalyzed azide-alkyne cycloaddition (CuAAC) and methylation. FTIR, H NMR, and elemental analysis examined th...
There is growing interest in studying and engineering integral membrane proteins (MPs) that play key roles in sensing and regulating cellular response to diverse external signals. A MP must be expressed, correctly inserted and folded in a lipid bilay...
Expert review of gastroenterology & hepatology
Oct 9, 2017
Drug-induced liver injury (DILI) is challenging for drug development, clinical practice and regulation. The Liver Toxicity Knowledge Base (LTKB) provides essential data for DILI study. Areas covered: The LTKB provided various types of data that can b...