Halogenated ligands have been widely developed as potent, and frequently selective, inhibitors of protein kinases (PK). Herein, all structures of protein kinases complexed with a halogenated ligand, identified in the PDB, were analyzed in the context of eventual contribution of halogen bonding to protein-ligand interactions. Global inspection shows that two carbonyl groups of residues located i...

The crystal packing in the structures of various solvent-free (mono)haloanilinium halides involves with one exception the formation of approximately planar hydrophilic regions that contain classical hydrogen bonds N-HþþþX (X = halogen). Common to the substructures of all layers are rings of general graph set Rn2n(4n), involving equal numbers of chloride acceptors and NH2 moieties (two hydrogen ...

Oxidation of diiodoethylenedithiotetrathiafulvalene (EDT-TTF-I2), C8H4I2S6, with the strong oxidizer tetrafluorotetracyanoquinodimethane (TCNQF4), C12F4N4, affords, depending on the crystallization solvent, two polymorphs of the 2:1 charge-transfer salt (EDT-TTF-I2)2(TCNQF4), represented as D2A. In both salts, the TCNQF4 is reduced to the radical anion state, and is associated through short C-I...

Structures containing 8-hydroxyquinoline scaffold are useful for anticancer drug development. The title ester (5-chloroquinolin-8-yl)-2-fluorobenzoate was prepared by the reaction of 2-fluorobenzoyl chloride with 5-chloro-8-hydroxyquinoline. The structure of the title compound was assigned by diverse spectroscopic techniques. Moreover, a crystallographic study was undertaken and its supramolecu...

The peptide bond model N-methylacetamide self-assembles with a range of dihalotetrafluorobenzenes forming co-crystals that all show the occurrence of orthogonal hydrogen and halogen bonds.

We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyridine)iodine](+) and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine](+) BF4(-) complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. T...

Exploration of synthetic transformations using high throughput experimentation (HTE) can accelerate the rapid discovery optimal conditions for organic reactions and improve our understanding those processes routes different applications. The surge in techniques has been applied to a broad range methods target-oriented reaction optimizations across diverse array bond-constructions. In this Minir...

BACKGROUND Shape complementarity and non-covalent interactions are believed to drive protein-ligand interaction. To date protein-protein, protein-DNA, and protein-RNA interactions were systematically investigated, which is in contrast to interactions with small ligands. We investigate the role of covalent and non-covalent bonds in protein-small ligand interactions using a comprehensive dataset ...

•Interfacial halogen-halogen bonds are introduced in 2D/3D hybrid perovskite•Interfacial suppress phase separation•Mixed halogen perovskite devices achieve long-term operational stability Perovskite-silicon tandem photovoltaics represent the most promising next-generation photovoltaic technology and could revolutionize current silicon-based technology. However, lifetimes of perovskite-silicon s...

The partitioning of space with Hirshfeld surfaces enables the analysis of fingerprint molecular interactions in crystalline environments. This study uses the decomposition of the crystal contact surface between pairs of interacting chemical species to derive an enrichment ratio. This quantity enables the analysis of the propensity of chemical species to form intermolecular interactions with the...