MOLECULAR STRUCTURE ELUCIDATION FACILITY

Grant number: LE170100065 | Funding period: 2017 - 2018

Completed

Abstract

This project aims to provide state-of-the-art X-ray diffraction instrumentation in a shared research facility. X-ray diffraction is essential for many research programmes, and the facility would support research in chemical synthesis, materials chemistry and structural biology. Structure determinations makes it possible to understand the underlying molecular structure of complex chemical and biological systems in terms of the underlying molecular structure. Anticipated outcomes are scientific and economic benefits to Australia arising from the training of young scientists and advancements in technology and medicine.

Related publications (30)

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Helical coordination complex of Hg(ClO4)2 with bulky hydrazone derivative: A Möbius-like discrete metal chelate

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Medium effects on the fluorescence of Imide-substituted naphthalene diimides

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2023-03-01

Naphthalene diimides (NDIs) are a common class of chromophores used in photon harvesting applications due to their functional mall..

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Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography

Catherine G Fitzgerald Dickmann, Alexander FF McDonald, Nhi Huynh, Angela Rigopoulos, Zhanqi Liu, Nancy Guo, Laura DD Osellame, Michael AA Gorman, Michael WW Parker, Hui KK Gan, Andrew MM Scott, Uwe Ackermann, Ingrid JG Burvenich, Jonathan MM White

2023-02-14

Bromodomain and extraterminal (BET) proteins, a family of epigenetic regulators, have emerged as important oncology drug targets. ..

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High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.

Ruyi Xu, Thomas Fellowes, Jonathan M White

2023-02-01

The crystal structure of the pyridine-substituted benzisoselenazolinone 2-(pyridin-3-yl)-2,3-dihydro-1,2-benzoselenazol-3-one (C12..

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Synthesis, Characterization and Comprehensive Study of Antibacterial Activity of a 3D Co(II) Coordination Polymer

Mozhgan Parsaei, Kamran Akhbari, Jonathan White

2023-02-01

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Synthesis and characterisation of new antimalarial fluorinated triazolopyrazine compounds

Kah Yean Lum, Jonathan M White, Daniel JG Johnson, Vicky M Avery, Rohan A Davis

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Pre-targeting amyloid-beta with antibodies for potential molecular imaging of Alzheimer's disease

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With the aim of developing the concept of pretargeted click chemistry for the diagnosis of Alzheimer's disease two antibodies spec..

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Sonochemical synthesis and crystal structure of copper(II)-based biodegradable antibacterial scaffold

S Salimi, K Akhbari, SM F． Farnia, JM White

2022-11-05

A biocompatible Cu-based coordination polymer with the formula [Cu(pdc)2(DMA)2]n (H2pdc = pyridine-2,5-dicarboxylic acid and DMA =..

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Identification of Anthelmintic Bishomoscalarane Sesterterpenes from the Australian Marine Sponge Phyllospongia bergquistae and Structure Revision of Phyllolactones A-D

Sasha Hayes, Aya C Taki, Kah Yean Lum, Joseph J Byrne, Jonathan M White, Merrick G Ekins, Robin B Gasser, Rohan A Davis

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High-throughput screening of the NatureBank marine extract library (7616 samples) identified an extract derived from the Australia..

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Trace residue identification, characterization, and longitudinal monitoring of the novel synthetic opioid beta-U10, from discarded drug paraphernalia

Henry West, John L Fitzgerald, Katherine L Hopkins, Michael G Leeming, Matthew DiRago, Dimitri Gerostamoulos, Nicolas Clark, Paul Dietze, Jonathan M White, James Ziogas, Gavin E Reid

2022-05-23

Empirical data regarding dynamic alterations in illicit drug supply markets in response to the COVID-19 pandemic, including the po..

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Enhanced anticancer potency with reduced nephrotoxicity of newly synthesized platin-based complexes compared with cisplatin.

Roya Salehi, Selda Abyar, Fatemeh Ramazani, Ali Akbar Khandar, Seyed Abolfazl Hosseini-Yazdi, Jonathan M White, Mahdi Edalati, Houman Kahroba, Mehdi Talebi

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As a platinum-containing anticancer drug, cisplatin is the keystone for treating many malignancies. Nephrotoxicity is the main dos..

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Design of Calcium-Based Metal-Organic Frameworks by the Solvent Effect and Computational Investigation of Their Potential as Drug Carriers

Roya Karimi Alavijeh, Kamran Akhbari, Maria C Bernini, Andres Alberto Garcia Blanco, Jonathan M White

2022-05-04

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Synthesis of the Alkylsulfonate Metabolites Cysteinolic Acid, 3-Amino-2-hydroxypropanesulfonate, and 2,3-Dihydroxypropanesulfonate

Laura Burchill, Luca Zudich, Phillip L van der Peet, Jonathan M White, Spencer J Williams

2022-03-18

Chiral hydroxy- and aminohydroxysulfonic acids are widespread in the marine and terrestrial environment. Here we report simple met..

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Multiple Construction of a Hierarchical Nanoporous Manganese(II)-Based Metal-Organic Framework with Active Sites for Regulating N-2 and CO2 Trapping

Saeideh Salimi, Kamran Akhbari, S Morteza F Farnia, Jonathan M White

2022-03-02

A new metal-organic framework with a three-dimensional (3D) nanoporous structure was formed from the self-assembly of 2,5-thiophen..

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Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselen

Thomas Fellowes, Jonathan M White

2022-03-01

The organoselenium compound ebselen has recently been investigated as a treatment for COVID-19; however, efforts to model ebselen ..

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Development and application of Diels-Alder adducts displaying AIE properties

Timothy L Gialelis, Tze Cin Owyong, Siyang Ding, Wenyi Li, Maoxing Yu, Neil M O'Brien-Simpson, Zujin Zhao, Jonathan M White, Bicheng Yao, Yuning Hong

2022-02-16

Exploring organic reactions to construct novel molecules with aggregation-induced emission (AIE) features is an essential branch o..

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Some new antimicrobial/antioxidant nanostructure zinc complexes: Synthesis, crystal structure, Hirshfeld surface analyses and thermal behavior

Z Akbari, M Montazerozohori, R Naghiha, P Hayati, N Micale, M Cristani, G Bruno, JM White

2022-01-01

In this study, the synthesis and characterization of a new bidentate ligand and some its zinc halide/pseudohalide complexes and na..

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Synthesis and evaluation of benzochalcogenazole-benzimidazole derivatives as potential DNA-binding radioprotectors

T Fellowes, CE Skene, RF Martin, P Lobachevsky, TC Owyong, Y Hong, JM White

2022-01-01

Benzothiazole 6 and benzoselenazole 7, which are closely related to the bisbenzimidazole radioprotector bisbenzimidazole M2PB 20, ..

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Dysidenin from the Marine Sponge Citronia sp. Affects the Motility and Morphology of Haemonchus contortus Larvae In Vitro

Kelsey S Ramage, Aya C Taki, Kah Yean Lum, Sasha Hayes, Joseph J Byrne, Tao Wang, Andreas Hofmann, Merrick G Ekins, Jonathan M White, Abdul Jabbar, Rohan A Davis, Robin B Gasser

2021-12-01

High-throughput screening of the NatureBank marine extract library (n = 7616) using a phenotypic assay for the parasitic nematode ..

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Phytochemical Profiling and Biological Testing of the Constituents of the Australian Plant Haemodorum brevisepalum

Edward Owen Norman, Stuart Hombsch, James Lever, Robert Brkljaca, Jonathan White, Robin B Gasser, Aya C Taki, Sylvia Urban

2021-11-15

Phytochemical profiling was undertaken on the crude extracts of the bulbs, stems, and the fruits of Haemodorum brevisepalum, to de..

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Revealing the influence of steric bulk on the triplet-triplet annihilation upconversion performance of conjugated polymers

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2021-10-01

A series of poly(phenylene-vinylene)-based copolymers are synthesized using the Gilch method incorporating monomers with stericall..

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Selective Synthesis of C-1-Symmetric BINOL-phosphates and P-chiral Phosphoramides Using Directed ortho-Lithiation

Rohan Volpe, Hanson Y-L Law, Jonathan M White, Bernard L Flynn

2021-08-27

Directed ortho-lithiation (DoL) has been developed as an effective method for the ortho-substitution of BINOL-phosphoric acid and ..

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Examination of N,N-dimethylbenzylamine as a substrate for ruthenium-catalysed C-H (thio)amidation: A mass spectrometry and DFT directed study

Weam AO Altalhi, Alasdair I McKay, Benjamin Spyrou, Allan J Canty, Paul S Donnelly, Richard AJ O'Hair

2021-07-13

Key steps in the potential application of N,N-dimethylbenzylamine, a widely used substrate in organometallic chemistry, in rutheni..

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Phytochemical Profiling and Biological Activity of the Australian Carnivorous Plant, Drosera magna (vol 84, pg 964, 2021)

Edward Owen Norman, Hayden Tuohey, David Pizzi, Milane Saidah, Rachael Bell, Robert Brkljaca, Jonathan M White, Robin B Gasser, Aya C Taki, Sylvia Urban

2021-06-23

With respect to the structures of compounds10-12, an error was noted. The compounds were incorrectly presented as 2,3-dihydro-1,4-..

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Phytochemical Profiling and Biological Activity of the Australian Carnivorous Plant, Drosera magna

Edward Owen Norman, Hayden Tuohey, David Pizzi, Milane Saidah, Rachael Bell, Robert Brkljaca, Jonathan M White, Robin B Gasser, Aya C Taki, Sylvia Urban

2021-02-25

Phytochemical profiling was undertaken on the crude extracts of Drosera magna to determine the nature of the chemical constituents..

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Oxidative damage of proline residues by nitrate radicals (NO3): a kinetic and product study

Joses G Nathanael, Jonathan M White, Annika Richter, Madison R Nuske, Uta Wille

2020-09-21

Tertiary amides, such as in N-acylated proline or N-methyl glycine residues, react rapidly with nitrate radicals (NO3˙) with absol..

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Oxidative Repair of Pyrimidine Cyclobutane Dimers by Nitrate Radicals (NO3 center dot): A Kinetic and Computational Study

Tomas Haddad, Joses G Nathanael, Jonathan M White, Uta Wille

2020-06-01

Pyrimidine cyclobutane dimers are hazardous DNA lesions formed upon exposure of DNA to UV light, which can be repaired through oxi..

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Experimental evidence of chalcogen bonding at oxygen

Thomas Fellowes, Benjamin L Harris, Jonathan M White

2020-03-18

An o-nitro-O-aryl oxime was observed to exhibit a short OO contact, which exhibited characteristics consistent with a chalcogen bo..

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Palladium-Mediated CO2 Extrusion Followed by Insertion of Isocyanates for the Synthesis of Benzamides: Translating Fundamental Mechanistic Studies To Develop a Catalytic Protocol

Yang Yang, Allan J Canty, Alasdair McKay, Paul S Donnelly, Richard AJ O'Hair

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Mechanistic studies of a stoichiometric palladium-mediated ExIn (ExIn = extrusion-insertion) decarboxylative amidation of aromatic..

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Structural characterization and gas-phase studies of the [Ag10H8(L)(6)](2 ) nanocluster dication

Howard Z Ma, Alasdair McKay, Antonia Mravak, Michael S Scholz, Jonathan M White, Roger J Mulder, Evan J Bieske, Vlasta Bonacic-Koutecky, Richard AJ O'Hair

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The reactions between silver salts and borohydrides produce a rich set of products that range from discrete mononuclear compounds ..