School of Chemistry (Scholarly Articles)
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An extensive experimental and modeling study of 1-butene oxidation
(Elsevier, 2017-04-13)In this study, a series of ignition delay time (IDT) experiments of 1-butene were performed in a high-pressure shock tube (HPST) and in a rapid compression machine (RCM) under conditions of relevance to practical combustors. ... -
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
(Elsevier, 2016-06-16)Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger hydrocarbons (e.g. alkanes) or alcohols present in conventional or reformulated fuels. In this study, a series of novel igni-tion delay ... -
A theoretical study of cyclic ether formation reactions
(Elsevier, 2016-06-09)Cyclisation reactions of hydroperoxyl-alkyl radicals forming cyclic ethers and hydroxyl radicals play an important role in low temperature oxidation chemistry. These reactions contribute to the competition be-tween radical ... -
Discovery of anti-cancer activity for benzo[1,2,4]triazin-7-ones: Very strong correlation to pleurotin and thioredoxin reductase inhibition
(Elsevier, 2016-05-30)The thioredoxin (Trx)-thioredoxin reductase (TrxR) system plays a key role in maintaining the cellular redox balance with Trx being over-expressed in a number of cancers. Inhibition of TrxR is an important strategy for ... -
Solid-state transformations of sulfathiazole polymorphs: The effects of milling and humidity
(American Chemical Society, 2013-07-11)The effect of milling on the transitions of sulfathiazole polymorphs in the absence and presence of solvent and excipients was monitored by X-ray powder diffraction (XRPD), attenuated total reflectance infrared (ATR-IR), ... -
Formation, physical stability, and quantification of process-induced disorder in cryomilled samples of a model polymorphic drug
(Elsevier, 2012-10-09)The formation and physical stability of amorphous sulfathiazole obtained from polymorphic forms I and III by cryomilling was investigated by X-ray powder diffraction (XRPD) and near-infrared (NIR) spectroscopy. Principal ... -
Effects of ball-milling and cryomilling on sulfamerazine polymorphs: A quantitative study
(Elsevier, 2014-04-11)The effects of ball-milling and cryomilling on sulfamerazine forms I and II (SMZ FI, FII) were investigated using X-ray powder diffraction, infrared and near-infrared (NIR) spectroscopy. Cryomilling resulted in a complete ... -
Phosphate diester cleavage, DNA interaction and cytotoxic Activity of a bimetallic bis(1,4,7-triazacyclononane) zinc complex
(Wiley, 2014-06-24)The dinuclear zinc complex [Zn-2{bcmp(-H)}(mu-Cl)](ClO4)(2)center dot H2O {bcmp = 2,6-bis(1,4,7-triazacyclonon-1-ylmethyl)-4-methylphenol} has been synthesized and structurally characterized. The DNA binding affinity was ... -
Cytotoxicity and antimicrobial activity of triorganotin(IV) complexes of phenylcyanamide prepared by sonochemical synthesis
(Elsevier, 2015-09-25)This article describes the synthesis and characterization of novel triorganotin(IV) complexes and their potential medicinal applications. Triorganotin(IV) complexes with formulas [(SnMe3)(2)(mu-bp)(H2O)(2)], 1, and ... -
Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
(Royal Society of Chemistry, 2015-09-04)Four new crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone) with 4,4'-bipyridine, 4-(2-pyridine-4-ethyl)pyridine, 1,3-di.4-pyridyl)propane and 2-hydroxy pyridine are reported. Adduct formation leads ... -
Sulfamerazine: Understanding the influence of slip planes in the polymorphic phase transformation through X-ray crystallographic studies and ab initio lattice dynamics
(American Chemical Society, 2015-08-28)Understanding the polymorphism exhibited by organic active-pharmaceutical ingredients (APIs), in particular the relationships between crystal structure and the thermodynamics of polymorph stability, is vital for the ... -
DNA damage and induction of apoptosis in pancreatic cancer cells by a new dinuclear bis(triazacyclonane) copper complex
(Elsevier, 2015-01-26)The dinuclear copper(II) complex [Cu-2{bcmp(-H)}(mu-OH)](NO3)(2)center dot H2O (1, bcmp = 2,6-bis(1,4,7-triazacyclonon-1-ylmethyl)-4-methylphenol) has been synthesized and characterized by electrospray ionization mass ... -
Hydrogen bonding networks and solid-state conversions in benzamidinium salts
(2015-07-14)Ten benzamidinium salts of carboxylic acids, amides, and sulfonamides have been crystallized from solution. Single-crystal X-ray analyses revealed various hydrogen bonding motifs which ate discussed in terms of supramolecular ... -
The influence of co-formers on the dissolution rates of co-amorphous sulfamerazine/excipient systems
(Elsevier, 2016-03-16)A comprehensive study on the dissolution properties of three co-amorphous sulfamerazine/excipient systems, namely sulfamerazine/deoxycholic acid, sulfamerazine/citric acid and sulfamerazine/sodium taurocholate (SMZ/DA, ... -
Unexpected effects of catalytic amounts of additives on crystallization from the gas phase: Depression of the sublimation temperature and polymorph control
(American Chemical Society, 2016-04-11)Sublimation of carbamazepine, piracetam, diflunisal, and p-minobenzoic acid is enhanced by the presence of additives. Temperature reductions and polymorph control have been observed. Sublimation of carbamazepine containing ... -
Oxidative stress induced by Pt(IV) pro-drugs based on the cisplatin scaffold and indole carboxylic acids in axial position
(Nature Publishing Group, 2016-06-11)The use of Pt(IV) complexes as pro-drugs that are activated by intracellular reduction is a widely investigated approach to overcome the limitations of Pt(II) anticancer agents. A series of ten mono- and bis-carboxylated ... -
Tailoring cocrystal and salt formation and controlling the crystal habit of diflunisal
(American Chemical Society, 2016-09-26)Crystal habit modification of the drug diflunisal that normally grows into extremely thin, long needles has been achieved by breaking the stacking effect with the help of coformers. Eight new cocrystals are reported, along ... -
Application of vibrational spectroscopy to study solid-state transformations of pharmaceuticals
(2016-09-01)Understanding the properties, stability and transformations of the solid-state forms of an active pharmaceutical ingredient (API) in the development pipeline is of crucial importance for process-development, formulation ... -
DNA binding, cleavage and cytotoxicity of a novel dimetallic Fe(III) triaza-cyclononane complex
(Elsevier, 2016-03-03)A novel bimetallic Fe(III) complex with the bis(triaza-cyclononane) ligand 2,6-bis(1,4,7-triazacyclonon-1-ylmethyl)-4-methylphenol (bcmp) is reported. [Fe-2(bcmp(-H))(mu-OH)Cl-2]Cl-2 (2) contains two octahedral Fe(III) ... -
Adsorption of the natural protein surfactant Rsn-2 onto liquid interfaces
(Royal Society of Chemistry, 2017-02-27)To stabilize foams, droplets, and films at liquid interfaces nature has evolved a range of protein biosurfactants. Compared to synthetic surfactants, these combine surface activity with biocompatibility and low solution ...