Protein–protein interactions in bacteria: a promising and challenging avenue towards the discovery of new antibiotics

• Laura Carro

Beilstein J. Org. Chem. 2018, 14, 2881–2896, doi:10.3762/bjoc.14.267

• , was reported very recently by Ma et al. [96]. After an in silico screening of a combination of the previously mentioned mini-Maybridge library and the Enamine antibacterial library, seven hits were identified. Among all of them, the nitrophenol derivative MC4 (43, Figure 9) was able to inhibit NusB

Targeting the Pseudomonas quinolone signal quorum sensing system for the discovery of novel anti-infective pathoblockers

• Christian Schütz and
• Martin Empting

Beilstein J. Org. Chem. 2018, 14, 2627–2645, doi:10.3762/bjoc.14.241

• before [59]. Further interesting starting points for the discovery of PqsD inhibitors have been provided by a dedicated screening campaign involving fragment-based hit discovery, in silico screening and a similarity-guided approach starting from FabH inhibitors [60]. The most potent hit 16 of this study

Computational methods in drug discovery

• Sumudu P. Leelananda and
• Steffen Lindert

Beilstein J. Org. Chem. 2016, 12, 2694–2718, doi:10.3762/bjoc.12.267

• scale in silico screening of drug molecules in databases of small molecule compounds for a target of interest. Here a target is “screened” against a library of drug-like molecules and binding affinities of the ligands to the target are estimated using the scoring functions described previously. In

Synthesis and in silico screening of a library of β-carboline-containing compounds

• Kay M. Brummond,
• John R. Goodell,
• Matthew G. LaPorte,
• Lirong Wang and
• Xiang-Qun Xie

Beilstein J. Org. Chem. 2012, 8, 1048–1058, doi:10.3762/bjoc.8.117

• NIH Molecular Repository (MLSMR) and may target proteins such as histone deacetylase 4, endothelial nitric oxide synthase, 5-hydroxytryptamine receptor 6 and mitogen-activated protein kinase 1. These in silico screening results aim to add value to the β-carboline library of compounds for those

• interested in probes of these targets. Keywords: β-carboline; biological activity; chemical diversity; diversity-oriented synthesis; in silico screening; Introduction Identification of a comprehensive set of small organic molecules capable of selectively modifying the function of biological targets

• maximally diverse chemical space. The synthesis of a modified subset of this virtual compound library is described within, where modifications were mainly driven by studies of compound stability. Furthermore, a high throughput, in silico screening analysis of this library identified a number of potential