Jacob B. Holmes, Daria Torodii, Martins Balodis, Manuel Cordova, Albert Hofstetter, Federico Paruzzo, Sten O. Nilsson Lill, Emma Eriksson, Pierrick Berruyer, Bruno Simões de Almeida, Mike Quayle, Stefan Norberg, Anna Svensk Ankarberg, Staffan Schantz and Lyndon Emsley
{"title":"Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography†","authors":"Jacob B. Holmes, Daria Torodii, Martins Balodis, Manuel Cordova, Albert Hofstetter, Federico Paruzzo, Sten O. Nilsson Lill, Emma Eriksson, Pierrick Berruyer, Bruno Simões de Almeida, Mike Quayle, Stefan Norberg, Anna Svensk Ankarberg, Staffan Schantz and Lyndon Emsley","doi":"10.1039/D4FD00078A","DOIUrl":null,"url":null,"abstract":"<p >We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, <em>via</em> 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.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":" 0","pages":" 342-354"},"PeriodicalIF":3.4000,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00078a?page=search","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Faraday Discussions","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/fd/d4fd00078a","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
引用次数: 0
Abstract
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
