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Instruments / Technical Area	Publication Details	Published	Actions
I02-Macromolecular Crystallography I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography	Design and evaluation of pyridinyl sulfonyl piperazine LpxH Inhibitors with potent antibiotic activity against enterobacterales Amanda F. Ennis , C. Skyler Cochrane , Patrick A. Dome , Pyeonghwa Jeong , Jincheng Yu , Hyejin Lee , Carly S. Williams , Yang Ha , Weitao Yang , Pei Zhou , Jiyong Hong Jacs Au DOI: 10.1021/jacsau.4c00731 Diamond Proposal Number(s): [442] Open Access Show Abstract ▼ Abstract: Enterobacterales, a large order of Gram-negative bacteria, including Escherichia coli and Klebsiella pneumoniae, are major causes of urinary tract and gastrointestinal infections, pneumonia, and other diseases in healthcare settings and communities. ESBL-producing Enterobacterales and carbapenem-resistant Enterobacterales can break down commonly used antibiotics, with some strains being resistant to all available antibiotics. This public health threat necessitates the development of novel antibiotics, ideally targeting new pathways in these bacteria. Gram-negative bacteria possess an outer membrane enriched with lipid A, a saccharolipid that serves as the membrane anchor of lipopolysaccharides and the active component of the bacterial endotoxin, causing septic shock. The biosynthesis of lipid A is crucial for the viability of Gram-negative bacteria, and as an essential enzyme in this process, LpxH has emerged as a promising target for developing novel antibiotics against multidrug-resistant Gram-negative pathogens. Here, we report the development of pyridinyl sulfonyl piperazine LpxH inhibitors. Among them, ortho-substituted pyridinyl compounds significantly boost LpxH inhibition and antibiotic activity over the original phenyl series. Structural and QM/MM analyses reveal that these improved activities are primarily due to the enhanced interaction between F141 of the LpxH insertion lid and the pyridinyl group. Incorporation of the N-methyl-N-phenyl-methanesulfonamide moiety into the pyridinyl sulfonyl piperazine backbone results in JH-LPH-106 and JH-LPH-107, both of which exhibit potent antibiotic activity against wild-type Enterobacterales such as K. pneumoniae and E. coli. JH-LPH-107 exhibits a low rate of spontaneous resistance and a high safety window in vitro, rendering it an excellent lead for further clinical development.	Nov 2024
I11-High Resolution Powder Diffraction	In situ formed partially disordered phases as earth-abundant Mn-rich cathode materials Zijian Cai , Bin Ouyang , Han-Ming Hau , Tina Chen , Raynald Giovine , Krishna Prasad Koirala , Linze Li , Huiwen Ji , Yang Ha , Yingzhi Sun , Jianping Huang , Yu Chen , Vincent Wu , Wanli Yang , Chongmin Wang , Raphaële J. Clément , Zhengyan Lun , Gerbrand Ceder Nature Energy 11 DOI: 10.1038/s41560-023-01375-9 Diamond Proposal Number(s): [28349] Open Access Show Abstract ▼ Abstract: Earth-abundant cathode materials are urgently needed to enable scaling of the Li-ion industry to multiply terawatt hours of annual production, necessitating reconsideration of how good cathode materials can be obtained. Irreversible transition metal migration and phase transformations in Li-ion cathodes are typically believed to be detrimental because they may trigger voltage hysteresis, poor kinetics and capacity degradation. Here we challenge this conventional consensus by reporting an unusual phase transformation from disordered Li- and Mn-rich rock salts to a new phase (named δ), which displays partial spinel-like ordering with short coherence length and exhibits high energy density and rate capability. Unlike other Mn-based cathodes, the δ phase exhibits almost no voltage fade upon cycling. We identify the driving force and kinetics of this in situ cathode formation and establish design guidelines for Li- and Mn-rich compositions that combine high energy density, high rate capability and good cyclability, thereby enabling Mn-based energy storage.	Oct 2023

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