Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography
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"created": "2024-05-06T17:46:55.176698+00:00",
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"doi": "10.24435/materialscloud:9r-b9",
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"title": "Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography",
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"keywords": [
"Solid-State NMR",
"NMR Crystallography",
"Atuliflapon"
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"references": [
{
"type": "Journal reference",
"doi": "10.1038/s41467-021-23208-7",
"comment": "Paper with previously published which contains NMR data, MD simulations, and crystalline assignment",
"citation": "Cordova, M., Balodis, M., Hofstetter, A., Paruzzo, F., Nilsson Lill, S. O., Eriksson, E. S. E., Berruyer, P., Sim\u00f5es de Almeida, B., Quayle, M. J., Norberg, S. T., Svensk Ankarberg, A., Schantz, S., & Emsley, L. Nature communications, 12(1), 2964. (2021)."
},
{
"type": "Journal reference",
"doi": "10.1039/d4fd00078a",
"url": "https://doi.org/10.1039/D4FD00078A",
"comment": "External reference to the paper",
"citation": "J. Holmes, D. Torodii, M. Balodis, M. Cordova, A. Hofstetter, F. Paruzzo, S. Nilsson Lill, P. Berruyer, B. Simoes de Almeida, M. Quayle, S. Norberg, A. Ankarberg, S. Schantz, L. Emsley, Faraday Discuss, 255 , 342-354, 2025"
}
],
"publication_date": "Jan 28, 2025, 15:56:22",
"license": "Creative Commons Attribution 4.0 International",
"id": "2175",
"description": "We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify a number of specific conformations and interactions that stabilize the amorphous structure. These include preferred hydrogen-bonding motifs with water and with other drug molecules, as well as conformations of the cyclohexane and pyrazole rings that stabilize structure by indirectly allowing for optimization of hydrogen bonding.",
"version": 1,
"contributors": [
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"familyname": "Holmes",
"givennames": "Jacob"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Torodii",
"givennames": "Daria"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Balodis",
"givennames": "Martins"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"familyname": "Cordova",
"givennames": "Manuel"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Hofstetter",
"givennames": "Albert"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Paruzzo",
"givennames": "Federico"
},
{
"affiliations": [
"Data Science & Modelling, Pharmaceutical Sciences, R&D, AstraZeneca, Gothenburg, Sweden"
],
"familyname": "Nilsson Lill",
"givennames": "Sten"
},
{
"affiliations": [
"Data Science & Modelling, Pharmaceutical Sciences, R&D, AstraZeneca, Gothenburg, Sweden"
],
"familyname": "Eriksson",
"givennames": "Emma"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
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"familyname": "Berruyer",
"givennames": "Pierrick"
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{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Sim\u00f5es de Almeida",
"givennames": "Bruno"
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{
"affiliations": [
"Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden."
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"familyname": "Quayle",
"givennames": "Mike"
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{
"affiliations": [
"Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden."
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"familyname": "Norberg",
"givennames": "Stefan"
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{
"affiliations": [
"Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden."
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"familyname": "Svensk Ankarberg",
"givennames": "Anna"
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{
"affiliations": [
"Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden."
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"familyname": "Schantz",
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"email": "lyndon.emsley@epfl.ch",
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
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"familyname": "Emsley",
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"edited_by": 1354
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"updated": "2025-01-29T15:48:23.441982+00:00"
}