Article
Biochemistry & Molecular Biology
Ying Yu, Junsong Guo, Zhengjun Cai, Yingchen Ju, Jun Xu, Qiong Gu, Huihao Zhou
Summary: This study utilized fragment screening and X-ray crystallography to identify new building blocks and binding mechanisms for the discovery of new GyrB inhibitors. Some chemical fragments were found to affect enzyme activity, providing new insights for the design of GyrB inhibitors.
BIOORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Karolina Stryjska, Izabela Korona-Glowniak, Lilianna Checinska, Joachim Kusz, Justyn Ochocki
Summary: The synthesis of two novel silver(I) complexes of miconazole with new counter ions was conducted, showing significant antimicrobial activity against Gram-positive bacteria and yeasts, surpassing silver sulfadiazine and silver salts. The complex containing the nitrate counter ion exhibited the highest antimicrobial activity, while all silver(I) complexes of miconazole demonstrated better inhibition of yeast growth compared to silver sulfadiazine, silver salts, and miconazole. Additionally, the synthesized complexes showed good or moderate activity against Gram-negative bacteria when compared to the free ligand.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Katarzyna Gobis, Malgorzata Szczesio, Andrzej Olczak, Izabela Korona-Glowniak, Ewa Augustynowicz-Kopec, Ida Mazernt-Politowicz, Dagmara Ziembicka, Marek L. Glowka
Summary: In this study, four novel methyl 4-phenylpicolinoimidate derivatives of hydrazone were synthesized and evaluated for their antimicrobial activity. Compound 3b exhibited significant activity against Gram-positive bacteria, while derivatives 3a and 4a showed higher activity against tuberculosis. These findings provide valuable insights for the development of antimicrobial and anti-tuberculosis drugs.
Article
Biochemistry & Molecular Biology
Yanmei Luo, Jin Li, Yuliang Zong, Mengxin Sun, Wan Zheng, Jiapeng Zhu, Liu Liu, Bing Liu
Summary: This study identifies a potent SHP2 allosteric inhibitor and provides insights into its structure-activity relationship through comparison of co-crystal structures. These results have implications for understanding the mode of action and designing other allosteric inhibitors of SHP2.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2023)
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
Crystallography
Rafal Dolot, Anna Maciaszek, Barbara Mikolajczyk, Barbara Nawrot
Summary: The crystallization experiments of heteroduplexes composed of DNA and 2'-OMe RNA strands showed that overhangs at the ends of the duplex greatly influence the success of crystallization and the crystal packing. The structures of these heteroduplexes, which adopted a conformation close to the A-RNA double helix, provide insight into their properties and can be useful for future applications.
Article
Biochemistry & Molecular Biology
Christopher J. Ohmer, Medhanjali Dasgupta, Anjali Patwardhan, Isabel Bogacz, Corey Kaminsky, Margaret D. Doyle, Percival Yang-Ting Chen, Stephen M. Keable, Hiroki Makita, Philipp S. Simon, Ramzi Massad, Thomas Fransson, Ruchira Chatterjee, Asmit Bhowmick, Daniel W. Paley, Nigel W. Moriarty, Aaron S. Brewster, Leland B. Gee, Roberto Alonso-Mori, Frank Moss, Franklin D. Fuller, Alexander Batyuk, Nicholas K. Sauter, Uwe Bergmann, Catherine L. Drennan, Vittal K. Yachandra, Junko Yano, Jan F. Kern, Stephen W. Ragsdale
Summary: Methyl-Coenzyme M Reductase (MCR) is a crucial enzyme in methanogenesis that has significant implications for global energy balances. However, the structure and reaction mechanism of this enzyme are still poorly understood.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Constantin Giurgiu, Ziyuan Fang, Harry R. M. Aitken, Seohyun Chris Kim, Lydia Pazienza, Shriyaa Mittal, Jack W. Szostak
Summary: The research on the mechanism of RNA copying chemistry has revealed that deprotonation of the primer 3'-hydroxyl occurs before the rate-limiting step in RNA synthesis. Additionally, analogs with E-3 ribose conformation show the fastest formation of 3'-5' phosphodiester bonds, with the reaction rate strongly correlated with the electronegativity of the 2'-substituent.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Luke E. Formosa, Shadi Maghool, Alice J. Sharpe, Boris Reljic, Linden Muellner-Wong, David A. Stroud, Michael T. Ryan, Megan J. Maher
Summary: COA7 is a crucial assembly factor for the biogenesis of mitochondrial complex IV. It interacts with SCO1 and SCO2 to catalyze copper relay and reduction of disulfide bonds, which are important for complex IV assembly.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
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)
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
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
Multidisciplinary Sciences
Akimitsu Higuchi, Wataru Shihoya, Masae Konno, Tatsuya Ikuta, Hideki Kandori, Keiichi Inoue, Osamu Nureki
Summary: SzRs, a newly identified rhodopsin family in Asgard archaea, exhibit unique kinetic behaviors in inward H+ release compared to other H+ pumps. The crystal structure of SzR AM_5_00977 revealed that key residues and structural features are different from other microbial rhodopsins, suggesting a distinct mechanism for inward H+ release.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Medicinal
Meng-Xue Wei, Jia-Ying Yu, Xin-Xin Liu, Xue-Qiang Li, Meng-Wei Zhang, Pei-Wen Yang, Jin-Hui Yang
Summary: Novel artemisinin-piperazine-furane ether hybrids showed pronounced growth-inhibiting effects on hepatocarcinoma cell lines, with hybrid 5a exhibiting the best cytotoxic activity against human hepatocarcinoma cells SMMC-7721 and good activity against human breast cancer cells MCF-7. The mechanism of anti-tumour activity induced by iron ions (Fe2+) remains unclear.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Biology
Hai Li, Chia-Ying Huang, Elena G. Govorunova, Oleg A. Sineshchekov, Adrian Yi, Kenneth J. Rothschild, Meitian Wang, Lei Zheng, John L. Spudich
Summary: The crystal structure of bromide-bound GtACR1 reveals structural changes that relax the constrictions of the channel and involve a novel salt-bridge switch mechanism. These findings suggest that substrate binding induces a transition from an inactivated state to a pre-activated state in the dark, facilitating channel opening.
Article
Chemistry, Applied
Niko S. Radulovic, Milica G. Nikolic, Marko Z. Mladenovic, Pavle Randelovic, Nikola M. Stojanovic, Zorica Stojanovic-Radic, Ljiljana Jovanovic
Summary: Inflammatory bowel diseases like Crohn's disease and their complications are a global health challenge. Pyrazole derivatives with ferrocene moieties have shown potential as new drugs, with multitarget dopamine receptor antagonists potentially being effective in treating IBM.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Aleksandra Minic Jancic, Jelena S. Katanic Stankovic, Nikola Sreckovic, Vladimir Mihailovic, Danijela Ilic Komatina, Dragana Stevanovic
Summary: A small library of ferrocenes containing six-membered cyclic ureas ring were synthesized and characterized. The electrochemical properties of the compounds were studied. The compounds showed lower antimicrobial activity but some exhibited strong antioxidant activity.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2022)
Article
Plant Sciences
Bashaer Alsharif, Grace Adebusola Babington, Niko Radulovic, Fabio Boylan
Summary: The chemical composition of the essential oil obtained from the leaves of Saudi Arabian Capparis cartilaginea Decne. was analyzed, and isopropyl isothiocyanate was identified as a potential chemotaxonomical marker for this plant. The results also indicated that environmental and geographical stressors may influence the essential oil profile of plants within the genus Capparis.
Article
Chemistry, Medicinal
Nikola M. Stojanovic, Ivan Rajkovic, Vidak Raicevic, Milan N. Petkovic, Pavle J. Randjelovic, Niko S. Radulovic
Summary: This study investigated the interactions between major constituents of lemon balm essential oil and receptors using in silico modeling and in vivo experiments, and found that molecular docking could be a useful tool for screening active constituents of natural product mixtures.
NATURAL PRODUCT COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Marija S. Gencic, Nikola M. Stojanovic, Marko Z. Mladenovic, Niko S. Radulovic
Summary: L-Glutamic acid decarboxylase (GAD) is an enzyme that plays a crucial role in maintaining the balance of neurotransmitters in the brain. This study aimed to develop a method for accurately measuring GAD activity using HPLC-DAD and unpurified brain samples. The developed assay showed promising results and could potentially improve the drug development process.
NEUROCHEMISTRY INTERNATIONAL
(2022)
Article
Crystallography
Vidak Raicevic, Nikola D. Radnovic, Marko V. Rodic, Niko S. Radulovic
Summary: This paragraph describes the molecular structure and crystallographic data of 3-hydroxy-2-nitroestra-1,3,5(10)trien-17-one (2-nitroestrone).
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Article
Biochemistry & Molecular Biology
Niko S. Radulovic, Marko Z. Mladenovic, Milan S. Dekic, Fabio Boylan
Summary: This study collected comprehensive data from NMR, MS, IR, and GC-MS on esters of different structures. A synthetic library was created, which successfully identified a new constituent in P. austriacum essential oil. The accumulated data provides chemists with a straightforward tool for future identification of related natural compounds.
Article
Plant Sciences
Marko Z. Mladenovic, Milenko N. Ristic, Andrija I. Bogdanovic, Novica R. Ristic, Fabio Boylan, Niko S. Radulovic
Summary: GC-MS analysis, synthesis, and chemical transformations were used to identify 275 constituents of Dianthus species and one Petrorhagia taxon from Serbia, including 17 completely new compounds. Multivariate statistical analysis revealed that the chemical profile of Dianthus taxa's surface waxes is influenced by both genetic and ecological factors, with ecological factors playing a more important role in the studied samples.
Article
Plant Sciences
Nikola M. Stojanovic, Marko Z. Mladenovic, Pavle J. Randjelovic, Niko S. Radulovic
Summary: This study evaluated the anxiolytic activity of lemon balm essential oil on anxiety. The results show that lemon balm essential oil has anti-anxiety potential in different experimental settings and can affect multiple neurotransmitter systems. This provides a basis for future mechanistic studies.
JOURNAL OF ETHNOPHARMACOLOGY
(2023)
Article
Agriculture, Multidisciplinary
Vidak Raicevic, Marko Mladenovic, Milica Acimovic, Niko Radulovic
Summary: This study identified and analyzed volatile compounds extracted from elderflowers, discovering 252 compounds, including 115 new compounds. These findings are important for further understanding the unique scent contributions of elderflowers.
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
(2023)
Article
Chemistry, Multidisciplinary
Jovica Brankovic, Vesna M. Milovanovic, Dusica Simijonovic, Sladana Novakovic, Zorica D. Petrovic, Snezana S. Trifunovic, Goran A. Bogdanovic, Vladimir P. Petrovic
Summary: In this study, a series of pyrazolone-type compounds were synthesized and evaluated for their potential as antiviral agents against SARS-CoV-2. The results showed that these compounds exhibited favorable binding affinity towards several proteins of the virus, as well as promising drug-like properties and pharmacokinetic parameters. This research provides valuable insights for further in vitro investigations.
Article
Chemistry, Applied
Marija S. Gencic, Jelena M. Aksic, Milena Z. Zivkovic Stosic, Miljana R. Dordevic, Marko Z. Mladenovic, Niko S. Radulovic
Summary: Helichrysum italicum is a dwarf aromatic shrub native to the Mediterranean region that produces an essential oil rich in ester compounds. This study examined the composition of esters in the chemotype of Helichrysum italicum essential oil and discovered several interesting ester compounds. Some of these compounds are newly identified natural products, while others are rarely found in the Plant Kingdom.
NATURAL PRODUCT RESEARCH
(2022)