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373 results on '"Male, Louise"'

7. Structure of the caffeine–pyrogallol complex: revisiting a pioneering structural analysis of a model pharmaceutical cocrystal.

Author

Al Rahal, Okba, Ferguson, Michael, Lennox, Cameron B., Male, Louise, and Friščić, Tomislav

Abstract

The 1967 attempt of structural analysis of the solid-state complex of caffeine and pyrogallol was a pioneering structural investigation in the supramolecular chemistry of caffeine, of what today would easily be considered an archetype of a model pharmaceutical cocrystal. Re-investigating this historically important system demonstrates that this long overlooked complex is most likely a tetrahydrate with a different structure and composition than initially proposed, and provides the crystal structure of the anhydrous cocrystal. [ABSTRACT FROM AUTHOR]

Published
2024
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11. Diastereoselective Self‐Assembly of Low‐Symmetry PdnL2n Nanocages through Coordination‐Sphere Engineering.

Author

Molinska, Paulina, Tarzia, Andrew, Male, Louise, Jelfs, Kim E., and Lewis, James E. M.

Subjects
ENGINEERING, METAL ions, ISOMERS, DIASTEREOISOMERS, POLYMERSOMES
Abstract

Metal‐organic cages (MOCs) are popular host architectures assembled from ligands and metal ions/nodes. Assembling structurally complex, low‐symmetry MOCs with anisotropic cavities can be limited by the formation of statistical isomer libraries. We set out to investigate the use of primary coordination‐sphere engineering (CSE) to bias isomer selectivity within homo‐ and heteroleptic PdnL2n cages. Unexpected differences in selectivities between alternative donor groups led us to recognise the significant impact of the second coordination sphere on isomer stabilities. From this, molecular‐level insight into the origins of selectivity between cis and trans diastereoisomers was gained, highlighting the importance of both host–guest and host‐solvent interactions, in addition to ligand design. This detailed understanding allows precision engineering of low‐symmetry MOC assemblies without wholesale redesign of the ligand framework, and fundamentally provides a theoretical scaffold for the development of stimuli‐responsive, shape‐shifting MOCs. [ABSTRACT FROM AUTHOR]

Published
2023
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19. Materials discovery and design limits in MDABCO perovskites.

Author

Gale, Samuel D., Lloyd, Harry J., Male, Louise, Warren, Mark R., Saunders, Lucy K., Anderson, Paul A., and Yeung, Hamish H.-M.

Subjects
PEROVSKITE, FERROELECTRIC crystals, DESIGN, OXIDE minerals
Abstract

We report the structures of three new materials in the MDABCO-based perovskite family. Analysis of the Goldschmidt tolerance factor and octahedral factor enable us to propose compositional limits for pseudo-cubic perovskite phase formation and suggest directions for further materials discovery in this family of new ferroelectrics. [ABSTRACT FROM AUTHOR]

Published
2022
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21. Derivatisation of parthenolide to address chemoresistant chronic lymphocytic leukaemia† †Electronic supplementary information (ESI) available: General experimental details, aspects relating to cultivation of feverfew, the PTL extraction protocol, synthesis, biological assays computational information and spectrums are detailed in the supporting information. Methods described and references cited therein,45 should be referred to in regard of the docking, crystallographic, synthetic and toxicological studies detailed therein. See DOI: 10.1039/c9md00297a

Author

Li, Xingjian, Payne, Daniel T., Ampolu, Badarinath, Bland, Nicholas, Brown, Jane T., Dutton, Mark J., Fitton, Catherine A., Gulliver, Abigail, Hale, Lee, Hamza, Daniel, Jones, Geraint, Lane, Rebecca, Leach, Andrew G., Male, Louise, Merisor, Elena G., Morton, Michael J., Quy, Alex S., Roberts, Ruth, Scarll, Rosanna, Schulz-Utermoehl, Timothy, Stankovic, Tatjana, Stevenson, Brett, Fossey, John S., and Agathanggelou, Angelo

Subjects
Chemistry, hemic and lymphatic diseases
Abstract

A parthenolide-derivative with favourable pharmacokinetic properties and good activity against drug-resistant chronic lymphocytic leukaemia is reported., Parthenolide is a natural product that exhibits anti-leukaemic activity, however, its clinical use is limited by its poor bioavailability. It may be extracted from feverfew and protocols for growing, extracting and derivatising it are reported. A novel parthenolide derivative with good bioavailability and pharmacological properties was identified through a screening cascade based on in vitro anti-leukaemic activity and calculated “drug-likeness” properties, in vitro and in vivo pharmacokinetics studies and hERG liability testing. In vitro studies showed the most promising derivative to have comparable anti-leukaemic activity to DMAPT, a previously described parthenolide derivative. The newly identified compound was shown to have pro-oxidant activity and in silico molecular docking studies indicate a prodrug mode of action. A synthesis scheme is presented for the production of amine 7 used in the generation of 5f.

Published
2019

34. Rotaxanating Metallo-supramolecular Nano-cylinder Helicates to Switch DNA Junction Binding

Author

Hooper, Catherine A. J., primary, Cardo, Lucia, additional, Craig, James S., additional, Melidis, Lazaros, additional, Garai, Aditya, additional, Egan, Ross T., additional, Sadovnikova, Viktoriia, additional, Burkert, Florian, additional, Male, Louise, additional, Hodges, Nikolas J., additional, Browning, Douglas F., additional, Rosas, Roselyne, additional, Liu, Fengbo, additional, Rocha, Fillipe V., additional, Lima, Mauro A., additional, Liu, Simin, additional, Bardelang, David, additional, and Hannon, Michael J., additional

Published
2020
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35. Front Cover: Effect of Regiochemistry and Methylation on the Anticancer Activity of a Ferrocene‐Containing Organometallic Nucleoside Analogue (ChemBioChem 17/2020)

Author

Ismail, Media K., primary, Khan, Zahra, additional, Rana, Marium, additional, Horswell, Sarah L., additional, Male, Louise, additional, Nguyen, Huy V., additional, Perotti, Alessio, additional, Romero‐Canelón, Isolda, additional, Wilkinson, Edward A., additional, Hodges, Nikolas J., additional, and Tucker, James H. R., additional

Published
2020
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36. Photo‐ and Electrochemical Dual‐Responsive Iridium Probe for Saccharide Detection.

Author

Carrod, Andrew J., Graglia, Francesco, Male, Louise, Le Duff, Cécile, Simpson, Peter, Elsherif, Mohamed, Ahmed, Zubair, Butt, Haider, Xu, Guang‐Xi, Kam‐Wing Lo, Kenneth, Bertoncello, Paolo, and Pikramenou, Zoe

Subjects
SACCHARIDES, IRIDIUM, MONOSACCHARIDES, BORONIC acids, AQUEOUS solutions, LUMINESCENCE, CANCER cells
Abstract

Dual detection systems are of interest for rapid, accurate data collection in sensing systems and in vitro testing. We introduce an IrIII complex with a boronic acid receptor site attached to the 2‐phenylpyridine ligand as an ideal probe with photo‐ and electrochemical signals that is sensitive to monosaccharide binding in aqueous solution. The complex displays orange luminescence at 618 nm, which is reduced by 70 and 40 % upon binding of fructose and glucose, respectively. The electro‐chemiluminescent signal of the complex also shows a direct response to monosaccharide binding. The IrIII complex shows the same response upon incorporation into hydrogel matrices as in solution, thus demonstrating the potential of its integration into a device, as a nontoxic, simple‐to‐use tool to observe sugar binding over physiologically relevant pH ranges and saccharide concentrations. Moreover, the complex's luminescence is responsive to monosaccharide presence in cancer cells. [ABSTRACT FROM AUTHOR]

Published
2022
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37. Fast folding of a four-helical bundle protein

Author

Marianayagam, Neelan J., Khan, Farid, Male, Louise, and Jackson, Sophie

Subjects
Chemical equilibrium -- Analysis, Matter, Kinetic theory of -- Usage, Proteins -- Research, Chemistry
Abstract

The FK506-FKBP12 binding domain of the kinase FRAP(FRB) forms a classic up-down four-helical bundle and the folding pathway of this protein is investigated using combination of equilibrium and kinetic studies. It is concluded that the four helical bundle proteins FRB populates an intermediate state during folding.

Published
2002

39. Effect of Regiochemistry and Methylation on the Anticancer Activity of a Ferrocene‐Containing Organometallic Nucleoside Analogue

Author

Ismail, Media K., primary, Khan, Zahra, additional, Rana, Marium, additional, Horswell, Sarah L., additional, Male, Louise, additional, Nguyen, Huy V., additional, Perotti, Alessio, additional, Romero‐Canelón, Isolda, additional, Wilkinson, Edward A., additional, Hodges, Nikolas J., additional, and Tucker, James H. R., additional

Published
2020
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43. Phosphino-Triazole Ligands for Palladium-Catalyzed Cross-Coupling

Author

Zhao, Yiming, van Nguyen, Huy, Male, Louise, Craven, Philip, Buckley, Benjamin R., and Fossey, John S.

Subjects
Article
Abstract

Twelve 1,5-disubtituted and fourteen 5-substituted 1,2,3-triazole derivatives bearing diaryl or dialkyl phosphines at the 5-position were synthesized and used as ligands for palladium-catalyzed Suzuki–Miyaura cross-coupling reactions. Bulky substrates were tested, and lead-like product formation was demonstrated. The online tool SambVca2.0 was used to assess steric parameters of ligands and preliminary buried volume determination using XRD-obtained data in a small number of cases proved to be informative. Two modeling approaches were compared for the determination of the buried volume of ligands where XRD data was not available. An approach with imposed steric restrictions was found to be superior in leading to buried volume determinations that closely correlate with observed reaction conversions. The online tool LLAMA was used to determine lead-likeness of potential Suzuki–Miyaura cross-coupling products, from which 10 of the most lead-like were successfully synthesized. Thus, confirming these readily accessible triazole-containing phosphines as highly suitable ligands for reaction screening and optimization in drug discovery campaigns.

Published
2018

44. Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis

Author

Yoshizawa, Akina, Feula, Antonio, Male, Louise, Leach, Andrew G., and Fossey, John S.

Subjects
Steric effects, Nitroaldol reaction, Azetidine, lcsh:Medicine, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Article, Catalysis, chemistry.chemical_compound, Computational chemistry, QD, lcsh:Science, Enantiomeric excess, Multidisciplinary, Nitromethane, 010405 organic chemistry, Chemistry, lcsh:R, Enantioselective synthesis, 021001 nanoscience & nanotechnology, Combinatorial chemistry, 0104 chemical sciences, lcsh:Q, Flack parameter, Enantiomer, 0210 nano-technology
Abstract

A series of single enantiomer, 2,4-cis-disubstituted amino azetidines were synthesised and used as ligands for copper-catalysed Henry reactions of aldehydes with nitromethane. Optimisation of ligand substituents and the reaction conditions was conducted. The enantiomeric excess of the formed products was highest when alkyl aldehydes were employed in the reaction (>99% e.e.). The absolute stereochemistry of one representative azetidine derivative salt was determined by analysis of the Flack parameter of an XRD single crystal structure. The origin of selectivity in catalysis was investigated computationally, revealing the importance of the amino-substituent in determining the stereochemical outcome. A racemic platinum complex of a cis-disubstituted azetidine is examined by XRD single crystal structure analysis with reference to its steric parameters, and analogies to the computationally determined copper complex catalyst are drawn. A preliminary example of the use of a cis-disubstituted azetidine scaffold in thiourea H-bonding catalyst is noted in the supporting information.

Published
2018

45. Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

Author

Li, Xingjian, primary, Payne, Daniel, primary, Ampolu, Badarinath, primary, Bland, Nicholas, primary, Brown, Jane T, primary, Dutton, Mark, primary, Fitton, Catherine, primary, Guliver, Abigail, primary, Hale, Lee, primary, Hamza, Daniel, primary, Jones, Geraint, primary, Lane, Rebecca, primary, Leach, Andrew, primary, Male, Louise, primary, Merisor, Elena, primary, Morton, Michael, primary, Quy, Alex, primary, Roberts, Ruth, primary, Scarll, Rosanna, primary, Schulz-Utermoehl, Timothy, primary, Stankovic, Tatjana, primary, Stevenson, Brett, primary, Fossey, John, primary, and Agathanggelou, Angelo, primary

Published
2019
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47. Highly enantioselective access to diketopiperazines via cinchona alkaloid catalyzed Michael additions† †Electronic supplementary information (ESI) available: Experimental procedures, analytical data and NMR spectra, X-ray data. CCDC 977363, 977364, 977365 and 1017592. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03218g

Author

Cabanillas, Alejandro, Davies, Christopher D., Male, Louise, and Simpkins, Nigel S.

Subjects
Chemistry
Abstract

Alkaloid catalysed additions to triketopiperazines gives products in high yield and er (88 : 12 to 99 : 1), including bridged hydroxy-DKPs via Michael-addition–ring closure., Michael addition reactions of triketopiperazine (TKP) derivatives to enones, mediated by a cinchona alkaloid-derived catalyst, deliver products in high yield and enantiomeric ratio (er). Use of unsaturated ester, nitrile or sulfone partners gives bridged hydroxy-diketopiperazine (DKP) products resulting from a novel Michael addition–ring closure.

Published
2014

48. Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes

Author

Rees, Thomas W., Liao, JinFeng, Sinopoli, Alessandro, Male, Louise, Calogero, Giuseppe, Curchod, Basile F.E., and Baranoff, Etienne

Abstract

A series of six homoleptic bis-cyclometalated ruthenium complexes, Ru(N^N^C)2, is reported where N^N^C is a 6-(2,4-difluoro-3-R3-phenyl)-4-R2-4′-R1-2,2′-bipyridine with R3= −H or −CF3and R2and R1= −COOEt or −CF3. An effective synthesis of the ligands and the complexes is described. The UV–visible absorption studies demonstrate that these complexes are panchromatic dyes absorbing up to 900 nm. Importantly, the onset of absorption depends only on the substitution on the metalated phenyl, whereas the intensity of absorption throughout the spectra is a function of substituents on both the phenyl and the bipyridine moieties. The same trend is observed in electrochemistry as the redox gap depends only on the substitution on the metalated phenyl, whereas the oxidation and reduction potentials are a function of substituents on both the phenyl and the bipyridine moieties. Preliminary tests as sensitizer for dye-sensitized solar cells demonstrate that the number of anchoring groups on the dye has a major influence on the device efficiency.

Published
2024
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49. Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores

Author

Cudré, Yanouk, Franco de Carvalho, Felipe, Burgess, Gregory R., Male, Louise, Pope, Simon J. A., Tavernelli, Ivano, and Baranoff, Etienne

Abstract

A series of tris-heteroleptic iridium complexes of the form [Ir(C^N1)(C^N2)(acac)] combining 2-phenylpyridine (ppy), 2-(2,4-difluorophenyl)pyridine (dFppy), 1-phenylpyrazole (ppz), and 1-(2,4-difluorophenyl)pyrazole (dFppz) as the C^N ligands have been synthesized and fully characterized by NMR, X-ray crystallography, UV–vis absorption and emission spectroscopy, and electrochemical methods. It is shown that “static properties” (e.g., absorption and emission spectra and redox potentials) are primarily dictated by the overall architecture of the complex, while “dynamic properties” (e.g., excited-state lifetime and radiative and nonradiative rate constants) are, in addition, sensitive to the specific positioning of the substituents. As a result, the two complexes [Ir(dFppy)(ppz)(acac)] and [Ir(ppy)(dFppz)(acac)] have the same emission maxima and redox potentials, but their radiative and nonradiative rate constants differ significantly by a factor ∼2. Then acetylacetonate (acac) was replaced by picolinate (pic), and two pairs of diastereoisomers were obtained. As expected, the use of pic as the ancillary ligand results in blue-shifted emission, stabilization of the oxidation potential, and improvement of the photoluminescence quantum yield, and only minor differences in the optoelectronic properties are found between the two diastereoisomers of each pair.

Published
2024
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50. An Ion‐Exchangeable MOF with Reversible Dehydration and Dynamic Structural Behavior (NH4)2[Zn2(O3PCH2CH2COO)2]⋅5 H2O (BIRM‐1).

Author

Zhao, Chao, Male, Louise, Chen, Tzu‐Yu, Barker, Joseph A., Shannon, Ian J., and Anderson, Paul A.

Subjects
*PHOSPHONATES, *POROUS metals, *METAL-organic frameworks, *DEHYDRATION, *METAL ions, *CRYSTAL structure, *SURFACE area
Abstract

(NH4)2[Zn2(O3PCH2CH2COO)2]⋅5 H2O (BIRM‐1) is a new metal phosphonate material, synthesized through a simple hydrothermal reaction between zinc nitrate and 3‐phosphonopropionic acid, using urea and tetraethylammonium bromide as the reaction medium. In common with other metal–organic framework materials, BIRM‐1 has a large three‐dimensional porous structure providing potential access to a high internal surface area. Unlike most others, it has the advantage of containing ammonium cations within the pores and has the ability to undergo cation exchange. Additionally, BIRM‐1 also exhibits a reversible dehydration behavior involving an amorphization‐recrystallization cycle. The ability to undergo ion exchange and dynamic structural behavior are of interest in their own right, but also increase the range of potential applications for this material. Here the crystal structure of this new metal phosphonate and its ion exchange behavior with K+ as an exemplar are studied in detail, and its unusual structure‐reviving property reported. [ABSTRACT FROM AUTHOR]

Published
2019
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