The use of halogen bond is widespread in drug discovery, design, and clinical trials, but is overlooked in drug biosynthesis. Here, the role of halogen bond in the nitrilase-catalyzed synthesis of ortho-, meta-, and para-chlorophenylacetic acid was investigated. Different distributions of halogen bond induced changes of substrate binding conformation and affected substrate selectivity. By engin...

Herein we report the synthesis and structural characterization of four novel polychloride compounds. The compounds [CCl(NMe2)2][Cl(Cl2)3] [NPr4][Cl(Cl2)4] have been obtained from reaction corresponding chloride salts with elemental chlorine at low temperature. They are missing links in series monoanions [Cl(Cl)n]? (n=1–6). Additionally, decamethylferrocene was studied yielding [Cp*2Fe]2[Cl20], ...

BACKGROUND Sydnone is a heterocycle that exhibits remarkable pharmacological activities, including antimicrobial, anti-inflammatory, analgesic, antipyretic and antioxidant activities. Thiosemicarbazones are of compounds that contain the -NHCSNHN=C< linkage group and are considerable interest because they exhibit important chemical properties and potentially beneficial biological activities. Sim...

     The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...

The cytotoxic activity properties of formazan derivatives (CF and FF) bearing halogen chlorine fluorine groups placed at para position in 1-phenyl ring have been systematically investigated this work. synthesized two compounds were tested as anticancer agents against human cancerous cell lines for 48 h. results obtained showed that these effect towards screened lines. Particularly, compound FF ...

It is known that halogen bonding is supported by so-called sigma holes on halides that interact with bases, but what are the limits of that interaction? How does the interaction depend on the group to which the halogen atom is bonded? To answer these questions, complexes of the form MH3X---Y (where M=C, Si, Ge, Sn, Pb; X= F, Cl, Br, I and Y are Lewis bases) were optimized and their energetics a...

Halogen bonding is a well-established and intensively studied intermolecular interaction that has also been used in the preparation of functional materials. While polyfluoroiodo- and polyfluorobromobenzenes have been widely used as aromatic halogen-bond donors, there have been very few studies of iodoimidazoles with regard to halogen bonding. We describe here the X-ray structures of three iodoi...

Halogen bonding (XB) has been extensively described in the context of a variety of self-assembled supramolecular materials with specific structural properties. However, it has so far received only little recognition for its possible role in the stabilization of the interactions between small chemicals and large biomolecules. Here, we provide three examples of halogen bonding occurring between s...