Article
Chemistry, Multidisciplinary
Ritesh Dubey, KaKing Yan, Takashi Kikuchi, Shiho Sairenji, Anouk Rossen, Shermin S. Goh, Ben L. Feringa, Makoto Fujita
Summary: Absorbing chiral compounds with low enantiomeric excess into the crystalline sponge void can lead to the formation of enantiomerically pure chiral composites, changing the space group from centrosymmetric to non-centrosymmetric. This phenomenon is characteristic of post-crystallization in the predetermined CS lattice, highlighting the potential of the CS method for determining absolute configuration in low ee samples.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Jiali Yang, Takahiro Mori, Xingxing Wei, Yudai Matsuda, Ikuro Abe
Summary: The novel isomerase NsrQ from Aspergillus novofumigatus plays a key role in the biosynthesis of fungal tetrahydroxanthones by catalyzing a two-step isomerization reaction. Through biochemical and structural characterizations, it was found that NsrQ and its homologue Dcr3 utilize Glu and His residues as acid-base catalysts and important hydrophobic residues for shaping the active site pocket for substrate binding. The crystal structures of NsrQ and Dcr3 revealed their cone-shaped alpha + beta barrel fold and similarities to the nuclear transport factor 2-like superfamily enzymes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Review
Chemistry, Multidisciplinary
J. P. Metherall, R. C. Carroll, S. J. Coles, M. J. Hall, M. R. Probert
Summary: Molecular materials based on small organic molecules often require advanced structural analysis methods to fully characterize them. Single crystal X-ray diffraction (SCXRD) is a powerful tool that provides molecular and structural elucidation at atomic level resolution. However, the availability of suitable crystals is crucial for SCXRD and related diffraction methods, making crystallization a major bottleneck. This review focuses on recently developed advanced methods for crystalline material sample preparation for SCXRD, including the inclusion of molecules within host complexes and the use of high-throughput crystallization approaches. Representative examples and discussions of their advantages and limitations are included to help researchers overcome specific analytical challenges.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Biochemistry & Molecular Biology
Qingjie Xiao, Ting Xue, Wen Shuai, Chengyong Wu, Zhixiong Zhang, Ting Zhang, Shaoxue Zeng, Bo Sun, Yuxi Wang
Summary: Crystal structures of three taxane-site inhibitors, Ixabepilone, Epothilone B, and Epothilone D, were reported, showing similar binding modes to promote tubulin polymerization. Through virtual screening, novel taxane-site inhibitors with simpler chemical structures were identified, and derivatives with higher binding affinity to tubulin were designed and developed.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
(2021)
Review
Pharmacology & Pharmacy
Md. Moinul, Samima Khatun, Sk. Abdul Amin, Tarun Jha, Shovanlal Gayen
Summary: This review discusses the application of fragment-based drug design in cancer treatment, as well as the design strategies for different targets, providing insights for finding suitable lead compounds through fragment-based design in high throughput screening.
BIOCHEMICAL PHARMACOLOGY
(2022)
Article
Chemistry, Medicinal
Patrick T. Narbutas, Gregory K. Pierens, Jack K. Clegg, Mary J. Garson
Summary: Seven oxygenated sesquiterpenes were isolated from an organic extract of the nudibranch Ardeadoris rubroannulata collected from Eastern Australia. The structure of pu'ulenal 2 was revised to a 9Z configuration, while isopu'ulenal 3 was found to have the 9E configuration previously attributed to pu'ulenal.
NATURAL PRODUCT COMMUNICATIONS
(2021)
Article
Chemistry, Organic
Geng Li, Li-Li Sun, Jeroen S. Dickschat, Yue-Wei Guo
Summary: Nineteen polyoxygenated eunicellin diterpenoids, named klyflaccilins B-T (1-19), were isolated from the South China Sea soft coral Klyxum flaccidum. Their structures were determined through extensive spectroscopic analysis, with the absolute configurations of some compounds established by X-ray diffraction analysis.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Davide Capelli, Giulia Cazzaniga, Matteo Mori, Antonio Laghezza, Fulvio Loiodice, Martina Quaglia, Elisa Negro, Fiorella Meneghetti, Stefania Villa, Roberta Montanari
Summary: PPAR gamma is a key target for the treatment of type 2 diabetes and metabolic syndrome. To avoid adverse effects, a new opportunity is the development of molecules that inhibit PPAR gamma phosphorylation by CDK5. The study reports the identification of new PPAR gamma binders that exhibit a non-agonist profile and prevent PPAR gamma phosphorylation by stabilizing the protein and weakly inhibiting CDK5.
Article
Biochemistry & Molecular Biology
Jaroslaw Blaszczyk, Bogdan Bujnicki, Patrycja Pokora-Sobczak, Grazyna Mielniczak, Leslaw Sieron, Piotr Kielbasinski, Jozef Drabowicz
Summary: The aim of this research is to provide a detailed description of the synthesis of compounds containing a stereogenic heteroatom and to determine their structures through X-ray analysis. These compounds are potential candidates for use as chiral solvating agents, precursors of chiral ionic liquids, or ligands in organometallic catalysts.
Article
Chemistry, Medicinal
Martyn Frederickson, Irwin R. Selvam, Dimitrios Evangelopoulos, Kirsty J. McLean, Mona M. Katariya, Richard B. Tunnicliffe, Bethany Campbell, Madeline E. Kavanagh, Sitthivut Charoensutthivarakul, Richard T. Blankley, Colin W. Levy, Luiz Pedro S. de Carvalho, David Leys, Andrew W. Munro, Anthony G. Coyne, Chris Abell
Summary: A novel strategy combining X-ray crystallographic screening with phenotypic screening is described for hit generation against promising tuberculosis (TB) targets. This method provides validation of target engagement and determination of in vitro activity. The utility of this approach is demonstrated through the screening against CYP121A1, a validated drug discovery target for TB. Several compounds showed promising activity against Mycobacterium tuberculosis strain H37Rv, and structure-based design resulted in analogues with pan-assay activity. This study highlights the importance of developing new drugs for combating drug resistance in TB.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Crystallography
Sehyeok Im, Hackwon Do, Jisub Hwang, Youn-Soo Shim, Jun Hyuck Lee
Summary: The crystal structure of the FolD enzyme from Porphyromonas gingivalis was determined, revealing its role in the chemical modification of tetrahydrofolate. Comparison with previously known FolD enzymes showed differences in substrate-binding site residue composition.
Article
Physics, Applied
Jong Woo Kim, Mathew J. Cherukara, Ashish Tripathi, Zhang Jiang, Jin Wang
Summary: Coherent surface scattering imaging requires a mathematical conversion to visualize specimen structures, which can now be predicted using a deep learning neural network model to instantly obtain results from scattering patterns. This is highly beneficial for both experimental effectiveness and data analysis.
APPLIED PHYSICS LETTERS
(2021)
Review
Chemistry, Multidisciplinary
Ha L. Nguyen
Summary: Reticular chemistry of covalent organic frameworks (COFs) focuses on linking discrete organic building units into extended structures through strong covalent bonds. Over the past decade, there has been rapid development in COF chemistry in terms of structural diversity and applications. Understanding the concept of reticular chemistry is essential for researching COFs and correlating their geometric structures and practical applications.
Article
Chemistry, Multidisciplinary
Cen Chen, Ziyuan Fang, Zhen Huang
Summary: Crystallization phasing and obtaining high-quality crystals are major challenges for X-ray crystallographic analysis of nucleic acids. In this study, the authors addressed these challenges by incorporating selenium atoms into DNA duplexes, which resulted in larger and higher quality crystals compared to standard DNA crystals. These findings provide a simple strategy to overcome crystallization challenges in nucleic acid crystallography.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Biochemistry & Molecular Biology
Wu Chengyong, Xian Jinghong, Wang Yanyan, Xiao Qing-Jie, Ma Lingling, Li Yuyan, Chen Hai, Lei Qian, Zhang Quan, Sun Bo, Wang Yuxi
Summary: This study investigated the interaction between tubulin vinca-domain ligands and tubulin, providing high-resolution crystal structures and revealing critical residues involved in the molecular mechanism. The designed novel triazolopyrimidine derivatives show potential for establishing new interactions with tubulin. This research lays the groundwork for developing innovative tubulin vinca-domain ligands.
Article
Chemistry, Organic
Scott P. Runyon, Chad M. Kormos, Moses G. Gichinga, S. Wayne Mascarella, Hernan A. Navarro, Jeffrey R. Deschamps, Gregory H. Imler, F. Ivy Carroll
JOURNAL OF ORGANIC CHEMISTRY
(2016)
Article
Chemistry, Inorganic & Nuclear
Walter J. Dressick, Jeffrey R. Deschamps, Russell H. Schmehl, Kristina P. Martinez, Scott A. Trammell, Efram Goldberg, D. Andrew Knight
INORGANIC CHEMISTRY COMMUNICATIONS
(2017)
Article
Chemistry, Medicinal
Mayako Michino, Comfort A. Boateng, Prashant Donthamsetti, Hideaki Yano, Oluyomi M. Bakare, Alessandro Bonifazi, Michael P. Ellenberger, Thomas M. Keck, Vivek Kumar, Clare Zhu, Ravi Verma, Jeffrey R. Deschamps, Jonathan A. Javitch, Amy Hauck Newman, Lei Shi
JOURNAL OF MEDICINAL CHEMISTRY
(2017)
Article
Chemistry, Organic
Dongdong Liang, Wenbo Yu, Nam Nguyen, Jeffrey R. Deschamps, Gregory H. Imler, Yue Li, Alexander D. MacKerell, Chao Jiang, Fengtian Xue
JOURNAL OF ORGANIC CHEMISTRY
(2017)
Article
Chemistry, Multidisciplinary
Joyce C. Breger, Markus Muttenthaler, James B. Delehanty, Darren A. Thompson, Eunkeu Oh, Kimihiro Susumu, Jeffrey R. Deschamps, George P. Anderson, Lauren D. Field, Scott A. Walper, Philip E. Dawson, Igor L. Medintz
Article
Chemistry, Organic
Dongdong Liang, Deanna Sersen, Chao Yang, Jeffrey R. Deschamps, Gregory H. Imler, Chao Jiang, Fengtian Xue
ORGANIC & BIOMOLECULAR CHEMISTRY
(2017)
Article
Chemistry, Organic
Benjamin Diethelm-Varela, Anmol Kumar, Caitlin Lynch, Gregory H. Imler, Jeffrey R. Deschamps, Yue Li, Menghang Xia, Alexander D. MacKerell, Fengtian Xue
Summary: In this study, E- and Z-isomers of CITCO were synthesized and characterized to address the stability issues of CITCO. The isomers were found to undergo E/Z isomerizations in solution via a protonation-rotation mechanism, and both stereoisomers were shown to be able to bind to hCAR according to molecular modeling studies.
Article
Biochemistry & Molecular Biology
Agnieszka Sulima, Fuying Li, Jeffrey Brian Morgan, Phong Truong, Joshua F. G. Antoline, Therese Oertel, Rodell C. Barrientos, Oscar B. Torres, Zoltan Beck, Gregory H. Imler, Jeffrey R. Deschamps, Gary R. Matyas, Arthur E. Jacobson, Kenner C. Rice
Summary: This study focuses on the design and synthesis of haptens for anti-heroin vaccines, evaluating their efficacy in inducing protective antibodies against heroin in vivo. The results show that haptens with a linker at the C1 position can induce protective effects, with significant differences in antibody specificity among different haptens.
Article
Chemistry, Multidisciplinary
Michael Rajesh Stephen, M. Toufiqur Rahman, V. V. N. Phani Babu Tiruveedhula, German O. Fonseca, Jeffrey R. Deschamps, James M. Cook
CHEMISTRY-A EUROPEAN JOURNAL
(2017)
Article
Chemistry, Multidisciplinary
Okhil K. Nag, Michael H. Stewart, Jeffrey R. Deschamps, Kimihiro Susumu, Eunkeu Oh, Vassiliy Tsytsarev, Qinggong Tang, Alexander L. Efros, Roman Vaxenburg, Bryan J. Black, YungChia Chen, Thomas J. O'Shaughnessy, Stella H. North, Lauren D. Field, Philip E. Dawson, Joseph J. Pancrazio, Igor L. Medintz, Yu Chen, Reha S. Erzurumlu, Alan L. Huston, James B. Delehanty
Article
Crystallography
Lauren A. Mitchell, Gregory H. Imler, Damon A. Parrish, Jeffrey R. Deschamps, Philip W. Leonard, David E. Chavez
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2017)
Article
Biochemistry & Molecular Biology
Robert B. Laprairie, Pushkar M. Kulkarni, Jeffrey R. Deschamps, Melanie E. M. Kelly, David R. Janero, Maria G. Cascio, Lesley A. Stevenson, Roger G. Pertwee, Terrence P. Kenakin, Eileen M. Denovan-Wright, Ganesh A. Thakur
ACS CHEMICAL NEUROSCIENCE
(2017)
Article
Chemistry, Multidisciplinary
Krystina L. Hess, Eunkeu Oh, Lisa H. Tostanoski, James I. Andorko, Kimihiro Susumu, Jeffrey R. Deschamps, Igor L. Medintz, Christopher M. Jewell
ADVANCED FUNCTIONAL MATERIALS
(2017)
Article
Chemistry, Multidisciplinary
Sebastian A. Diaz, Soumyo Sen, Kelly Boeneman Gemmill, Carl W. Brown, Eunkeu Oh, Kimihiro Susumu, Michael H. Stewart, Joyce C. Breger, Guillermo Lasarte Aragones, Lauren D. Field, Jeffrey R. Deschamps, Petr Kral, Igor L. Medintz
Article
Biochemistry & Molecular Biology
Phong M. Truong, Sergio A. Hassan, Yong-Sok Lee, Theresa A. Kopajtic, Jonathan L. Katz, Aaron M. Chadderdon, John R. Traynor, Jeffrey R. Deschamps, Arthur E. Jacobson, Kenner C. Rice
BIOORGANIC & MEDICINAL CHEMISTRY
(2017)
Article
Medicine, Research & Experimental
Yuwen Zhu, Yan Guo, Yujia Xue, Anqi Zhou, Ying Chen, Yifei Chen, Xiulian Miao, Fangqiao Lv
Summary: BRG1 plays an important role in HSC-myofibroblast transition and targeting it could be a reasonable strategy for liver fibrosis intervention.
Article
Medicine, Research & Experimental
Liu Ye, Beibei Liu, Jingling Huang, Xiaolin Zhao, Yuan Wang, Yungen Xu, Shuping Wang
Summary: Doublecortin-like kinase 1 (DCLK1) is a significant prooncogenic factor that is strongly associated with the malignant progression and clinical prognosis of various cancers. DCLK1 plays important roles in stem cell marker regulation, tumor cell reprogramming, and immune evasion. However, the exact biological functions of DCLK1, especially the disparities between its alpha- and beta-form transcripts in cancer progression, remain ambiguous.
Article
Medicine, Research & Experimental
Jiahui Yang, Xiaoyu Chen, Tianjing Liu, Yongyan Shi
Summary: This article reviews the role of bile acids in necrotizing enterocolitis (NEC) and their potential therapeutic value. The dysregulation of bile acids is associated with intestinal injury, and inflammatory factors in the liver also play a crucial role in regulating bile acid transport. The bile acid metabolic pathway is important for regulating intestinal microbiota, cell proliferation, and barrier protection.
Review
Medicine, Research & Experimental
Zhenzheng Zhu, Yuemiao Xu, Yuwei Xia, Xinru Jia, Yixin Chen, Yuyue Liu, Leyin Zhang, Hui Chai, Leitao Sun
Summary: Bile acid, as the final product of cholesterol breakdown, plays a complex regulatory and signaling role in human metabolism. Research suggests that it has the potential to enhance metabolism and regulate chronic metabolic diseases through various pathways. The interaction between bile acid and gut microbiota is also of great significance.
Article
Medicine, Research & Experimental
Xin He, Hong-Xu Zhou, Xian Fu, Kai-Di Ni, Ai-Zhi Lin, Ling-Tong Zhang, Hou-Hua Yin, Qing Jiang, Xue Zhou, Yi-Wen Meng, Jun-Yan Liu
Summary: DON exposure causes an increase in deoxycholic acid (DCA), which contributes to intestinal injury. DCA may be a potential therapeutic target for DON enterotoxicity.
Article
Medicine, Research & Experimental
Zhitao Wang, Heng Ma, Abdul Nasir, Sufang Liu, Zhisong Li, Feng Tao, Qian Bai
Summary: This study reveals the involvement of TET1-mediated epigenetic regulation in chronic TMJ pain through trigeminal TNF alpha signaling.
Article
Medicine, Research & Experimental
Lu Yu, Hao Ran, Yaru Lu, Qian Ma, Huan Huang, Weibin Liu
Summary: This study found that the HIF-1 alpha inhibitor BAY 87-2243 can alleviate the symptoms of the Experimental Autoimmune Myasthenia Gravis (EAMG) inflammation model. BAY 87-2243 can restore the balance of CD4(+)T cell subsets, reduce the production of pro-inflammatory cytokines, and act as both an immune imbalance regulator and anti-inflammatory.
Article
Medicine, Research & Experimental
Alex Peralvarez-Marin, Montse Sole, Judith Serrano, Alice Taddeucci, Belen Perez, Clara Penas, Gemma Manich, Marcel Jimenez, Pilar D'Ocon, Francesc Jimenez-Altayo
Summary: This study provides the first evidence that TRPV2 channels may modulate vascular tone by balancing opposing inputs from the endothelium and smooth muscle, leading to net vasodilation. The amplification of TRPV2 channel-induced activity by NO emphasizes the pathophysiological relevance of these findings.
Article
Medicine, Research & Experimental
Amin Ullah, Jing Zhao, Jiakun Li, Rajeev K. Singla, Bairong Shen
Summary: Gastric cancer is the fifth-most prevalent and second-most deadly cancer worldwide. Late onset of symptoms makes early detection important. CXC chemokines play an important role in the pathological process of gastric cancer, but their exact role in diagnosis and prognosis is not fully understood. Inhibiting CXC chemokines shows promise as a targeted therapy.
Article
Medicine, Research & Experimental
Menna S. Zeyada, Salma M. Eraky, Mamdouh M. El-Shishtawy
Summary: The current study demonstrates the prophylactic and antifibrotic effects of Trig against BLM-induced PF by targeting multiple signaling pathways. The combination of Trig and Pirf may be a promising approach to enhance Pirf's anti-fibrotic effect.