Article
Chemistry, Multidisciplinary
Mohit Chhabra, Jennifer C. Wilson, Liang Wu, Gideon J. Davies, Neha S. Gandhi, Vito Ferro
Summary: This study investigates the interaction between Pixatimod and heparanase using a combination of NMR experiments and molecular modeling. The results show that Pixatimod can bind to the active site of heparanase in different conformations, effectively blocking the binding of its natural substrate. This study provides insights for the design of next-generation heparanase inhibitors and substrates.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Pharmacology & Pharmacy
Rongyuan Gao, Philippe Noriel Q. Pascua, Ha T. Nguyen, Anton Chesnokov, Chloe Champion, Vasiliy P. Mishin, Dave E. Wentworth, Larisa Gubareva
Summary: This study investigated the role of the influenza A virus neuraminidase (NA) in hemagglutination and identified two new determinants, Q136K and T439R, that affect its binding ability. These findings provide insights into the molecular mechanisms of NA and may contribute to the development of new antiviral drugs targeting NA.
ANTIVIRAL RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Vasantharaja Raguraman, Leena Chauhan, Priyanka Gehlot, Bhani Kongkham, P. Hariprasad
Summary: In this study, 150 plant secondary metabolites (PSMs) with the lowest binding energy were identified through molecular docking. These PSMs belong to chemical classes such as tannins, flavonoid glycosides, terpene glycosides, steroid lactones, etc. Bismahanine, Ashwagandhanolide, and Daurisoline formed stable complexes with IGPD and showed strong H-bond interactions with specific amino acid residues. These PSMs could be potential leads against IGPD and should be further investigated in vitro and in vivo.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Polymer Science
Tommy Yunpu Zhao, Max Meirow, Akalanka Tennakoon, Xun Wu, Alexander L. L. Paterson, Long Qi, Anne M. M. LaPointe, Jessica V. V. Lamb, Takeshi Kobayashi, Massimiliano Delferro, Aaron D. D. Sadow, Wenyu Huang, Erik Luijten, Frederic A. Perras
Summary: Chemical polymer upcycling by processive catalysts is a promising strategy for plastic waste remediation, which can produce high-value products with minimal energy input. By using a novel processive catalyst with a mesoporous SiO(2) shell/Pt nanoparticle/SiO2 core architecture, we found that the deconstruction of polyolefins occurs within narrow pores and involves a dehydrogenation-rehydrogenation cycle. The porous architecture enables the catalyst to perform multiple successive cleavages to the same polymer chain, and the extent of processivity is strongly correlated with the length of the pores.
Article
Biochemistry & Molecular Biology
Loretta Akakpo, Edward Ntim Gasu, Jehoshaphat Oppong Mensah, Lawrence Sheringham Borquaye
Summary: This study used molecular docking and molecular dynamics simulations to explore the inhibitory activity of some natural products against Plasmodium falciparum dihydrofolate reductase (PfDHFR). Two compounds were found to have stable binding and could be considered as potential antifolate agents.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Carlos A. Ramos-Guzman, Milorad Andjelkovic, Kirill Zinovjev, J. Javier Ruiz-Pernia, Inaki Tunon
Summary: In this study, the by-residue decomposition of noncovalent interactions and analysis of naturally occurring mutations were used to detect potential mutations in the 3CL protease of SARS-CoV-2 that confer resistance to nirmatrelvir. It was found that the E166V mutation reduces the binding affinity of the protease to nirmatrelvir and increases the activation free energy for the formation of the covalent enzyme-inhibitor complex, resulting in resistance to the treatment with this drug. The conclusions of this study can be useful for predicting the consequences of introducing nirmatrelvir in the virus fitness landscape and designing new inhibitors targeting possible resistance mechanisms.
Article
Chemistry, Physical
Petr Stadlbauer, Barira Islam, Michal Otyepka, Jielin Chen, David Monchaud, Jun Zhou, Jean-Louis Mergny, Jiri Sponer
Summary: Guanine quadruplex nucleic acids (G4s) play important roles in biological processes and have biotechnological applications. Molecular dynamics simulations reveal complex interaction mechanisms between hemin and G4, suggesting unique biocatalytic properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Medicinal
Davide Sala, Andrea Giachetti, Antonio Rosato
Summary: ZnT8, a human zinc transporter, shows significant differences in zinc ion transport kinetics and conformational dynamics between different variants, which may lead to different disease risks.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Energy & Fuels
Bo Liao, Jintang Wang, Jinsheng Sun, Kaihe Lv, Lei Liu, Qi Wang, Ren Wang, Xindi Lv, Yudou Wang, Zhangxin Chen
Summary: Studying the synergism effect of different hydrate inhibitors on methane hydrate formation is crucial for developing new gas hydrate inhibitors and drilling and completion fluid systems.
Article
Pharmacology & Pharmacy
Mohd Adnan, Debarati Dasgupta, Saleha Anwar, Anas Shamsi, Arif Jamal Siddiqui, Mejdi Snoussi, Fevzi Bardakci, Mitesh Patel, Md Imtaiyaz Hassan
Summary: This study showed that galantamine, an acetylcholinesterase inhibitor, binds to MARK4 with strong affinity and significantly inhibits its kinase activity. These results suggest that galantamine could be a potential inhibitor of MARK4 and a promising therapeutic target for AD.
FRONTIERS IN PHARMACOLOGY
(2023)
Article
Multidisciplinary Sciences
Wentong Jiang, Sanduo Zheng
Summary: This study reports the cryoelectron microscopy structures of the GALR1-G(o) and GALR2-G(q) complexes bound to the endogenous ligand galanin or spexin, revealing the structural determinants of GALRs and highlighting the potential role of zinc ion as a modulator of GALR1.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Multidisciplinary Sciences
Silvia Ravera, Juan Pablo Nicola, Glicella Salazar-De Simone, Fred J. Sigworth, Erkan Karakas, L. Mario Amzel, Mario A. Bianchet, Nancy Carrasco
Summary: The sodium/iodide symporter (NIS) is a crucial membrane protein that transports iodide ions into the thyroid gland. This study presents three structures of rat NIS, revealing the substrate-binding sites and key residues for transport activity. The findings provide insights into the mechanisms of NIS function and how it transports different substrates with different stoichiometries.
Article
Biochemistry & Molecular Biology
Dorota Kowalska, Joanna Dolzonek, Krzysztof Zamojc, Sergey A. Samsonov, Martyna Maszota-Zieleniak, Joanna Makowska, Piotr Stepnowski, Anna Bialk-Bielinska, Dariusz Wyrzykowski
Summary: Human serum albumin (HSA) plays a crucial role in binding low-molecular-weight compounds and facilitating their distribution in living organisms. This study investigates the impact of counter-ions, such as [B (CN)4]- and [C(CN)3]-, on the affinity of [IM1-12]+ towards HSA. Experimental methods and computational approaches are used to analyze protein-ligand interactions and the thermal stability of resulting complexes. The findings provide valuable insights into the presence of globular proteins and ionogenic compounds in the environment and living organisms.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Plant Sciences
Chanchan Liu, Qiyu Gao, Zhuo Shang, Jian Liu, Siwei Zhou, Jingjie Dang, Licheng Liu, Iris Lange, Narayanan Srividya, B. Markus Lange, Qinan Wu, Wei Lin
Summary: This study characterized the stereoselectivity of pulegone reductases using various methods, laying a foundation for the engineering of menthone/menthol biosynthetic enzymes.
FRONTIERS IN PLANT SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Wen Shi, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong, Tianqi Deng, Huili Ma, Jinyang Xi
Summary: Hybrid organic-inorganic perovskites have attracted significant research interest due to their potential for heat-electricity interconversion. However, the complex interplay between macroscopic properties, nonintuitive transport processes, and basic chemical structures is still not fully understood. Using multiscale first-principles calculations, this study provides a comprehensive understanding of atomic and charge dynamics in hybrid perovskites. It is revealed that the ultralow room-temperature thermal conductivity and strong anharmonicity are crucial for their decent thermoelectric figure of merit. The study also identifies the role of electrostatic interactions and hydrogen bonding in influencing the coupling motions and charge transport in these materials.
Article
Biochemical Research Methods
Maria Lorna A. De Leoz, David L. Duewer, Adam Fung, Lily Liu, Hoi Kei Yau, Oscar Potter, Gregory O. Staples, Kenichiro Furuki, Ruth Frenkel, Yunli Hu, Zoran Sosic, Peiqing Zhang, Friedrich Altmann, Clemens Grunwald-Grube, Chun Shao, Joseph Zaia, Waltraud Evers, Stuart Pengelley, Detlev Suckau, Anja Wiechmann, Anja Resemann, Wolfgang Jabs, Alain Beck, John W. Froehlich, Chuncui Huang, Yan Li, Yaming Liu, Shiwei Sun, Yaojun Wang, Youngsuk Seo, Hyun Joo An, Niels-Christian Reichardt, Juan Echevarria Ruiz, Stephanie Archer-Hartmann, Parastoo Azadi, Len Bell, Zsuzsanna Lakos, Yanming An, John F. Cipollo, Maja Pucic-Bakovic, Jerko Stambuk, Gordan Lauc, Xu Li, Peng George Wang, Andreas Bock, Rene Hennig, Erdmann Rapp, Marybeth Creskey, Terry D. Cyr, Miyako Nakano, Taiki Sugiyama, Pui-King Amy Leung, Pawe Link-Lenczowski, Jolanta Jaworek, Shuang Yang, Hui Zhang, Tim Kelly, Song Klapoetke, Rui Cao, Jin Young Kim, Hyun Kyoung Lee, Ju Yeon Lee, Jong Shin Yoo, Sa-Rang Kim, Soo-Kyung Suh, Noortje de Haan, David Falck, Guinevere S. M. Lageveen-Kammeijer, Manfred Wuhrer, Robert J. Emery, Radoslaw P. Kozak, Li Phing Liew, Louise Royle, Paulina A. Urbanowicz, Nicolle H. Packer, Xiaomin Song, Arun Everest-Dass, Erika Lattova, Samanta Cajic, Kathirvel Alagesan, Daniel Kolarich, Toyin Kasali, Viv Lindo, Yuetian Chen, Kudrat Goswami, Brian Gau, Ravi Amunugama, Richard Jones, Corn J. M. Stroop, Koichi Kato, Hirokazu Yagi, Sachiko Kondo, C. T. Yuen, Akira Harazono, Xiaofeng Shi, Paula E. Magnelli, Brian T. Kasper, Lara Mahal, David J. Harvey, Roisin O'Flaherty, Pauline M. Rudd, Radka Saldova, Elizabeth S. Hecht, David C. Muddiman, Jichao Kang, Prachi Bhoskar, Daniele Menard, Andrew Saati, Christine Merle, Steven Mast, Sam Tep, Jennie Truong, Takashi Nishikaze, Sadanori Sekiya, Aaron Shafer, Sohei Funaoka, Masaaki Toyoda, Peter de Vreugd, Cassie Caron, Pralima Pradhan, Niclas Chiang Tan, Yehia Mechref, Sachin Patil, Jeffrey S. Rohrer, Ranjan Chakrabarti, Disha Dadke, Mohammedazam Lahori, Chunxia Zou, Christopher Cairo, Bela Reiz, Randy M. Whittal, Carlito B. Lebrilla, Lauren Wu, Andras Guttman, Marton Szigeti, Benjamin G. Kremkow, Kelvin H. Lee, Carina Sihlbom, Barbara Adamczyk, Chunsheng Jin, Niclas G. Karlsson, Jessica Ornros, Gran Larson, Jonas Nilsson, Bernd Meyer, Alena Wiegandt, Emy Komatsu, Helene Perreault, Edward D. Bodnar, Nassur Said, Yannis-Nicolas Francois, Emmanuelle Leize-Wagner, Sandra Maier, Anne Zeck, Albert J. R. Heck, Yang Yang, Rob Haselberg, Ying Qing Yu, William Alley, Joseph W. Leone, Hua Yuan, Stephen E. Stein
MOLECULAR & CELLULAR PROTEOMICS
(2020)
Meeting Abstract
Endocrinology & Metabolism
IkHui Kho, Xuefang Pan, Christopher Cairo, Carlos M. Morales, Alexey Pshezhetsky
MOLECULAR GENETICS AND METABOLISM
(2020)
Article
Biochemistry & Molecular Biology
Md Amran Howlader, Tianlin Guo, Radhika Chakraberty, Christopher W. Cairo
ACS CHEMICAL BIOLOGY
(2020)
Article
Cardiac & Cardiovascular Systems
Ekaterina P. Demina, Victoria Smutova, Xuefang Pan, Anne Fougerat, Tianlin Guo, Chunxia Zou, Radhika Chakraberty, Brendan D. Snarr, Tze C. Shiao, Rene Roy, Alexander N. Orekhov, Taeko Miyagi, Muriel Laffargue, Donald C. Sheppard, Christopher W. Cairo, Alexey Pshezhetsky
Summary: Neuraminidases 1 and 3 play a significant role in the initial phase of atherosclerosis by desialylating LDL and increasing their uptake by resident macrophages, ultimately leading to the formation of aortic fatty streaks.
JOURNAL OF THE AMERICAN HEART ASSOCIATION
(2021)
Article
Surgery
Andrew Bentall, Mylvaganam Jeyakanthan, Manjit Braitch, Christopher W. Cairo, Todd L. Lowary, Stephanie Maier, Anne Halpin, Bruce Motyka, Lu Zou, Lori J. West, Simon Ball
Summary: ABO-incompatible kidney transplantations require preemptive antibody reduction. A study on ABO-O recipients of ABO-A kidneys revealed that ABO-A trisaccharide is sufficient for IgM binding to all A-subtypes, with A-II being the major, but not the sole, antigen relevant to treatment and immune modulation. IgG binding to different A-subtypes exhibited varying degrees of specificity, with A-II showing the most reduced antibody levels posttransplantation.
AMERICAN JOURNAL OF TRANSPLANTATION
(2021)
Article
Biochemical Research Methods
Radhika Chakraberty, Bela Reiz, Christopher W. Cairo
Summary: The study presents a new strategy for analyzing lyso-GSL through SCDase digestion and fluorescent labeling, which was validated in cultured human cells and tissue samples. The method is complementary to the analysis using EGCase enzyme.
ANALYTICAL BIOCHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Md Amran Howlader, Ekaterina P. Demina, Suzanne Samarani, Tianlin Guo, Antoine Caillon, Ali Ahmad, Alexey Pshezhetsky, Christopher W. Cairo
Summary: The isoenzymes of the neuraminidase family (NEU1, 3, and 4) play essential roles in the activation, extravasation, and migration of immune cells in the induction of acute inflammatory response. NEU1 and NEU3 deficiency decreases leukocyte recruitment, while NEU4 deficiency increases it, indicating opposite effects of NEU isoenzymes on leukocyte infiltration. Further investigation is needed to determine the mechanisms and importance of NEU isoenzymes as regulators of the inflammatory cascade.
Article
Medicine, Research & Experimental
Ikhui Kho, Ekaterina P. Demina, Xuefang Pan, Irene Londono, Christopher W. Cairo, Luisa Sturiale, Angelo Palmigiano, Angela Messina, Domenico Garozzo, Roth-Visal Ung, Fabrice Mac-Way, Eric Bonneil, Pierre Thibault, Mathieu Lemaire, Carlos R. Morales, Alexey V. Pshezhetsky
Summary: Sialidosis is an ultra-rare lysosomal disease caused by mutations in the NEU1 gene. Deficiency of NEU1 impairs protein reabsorption and contributes to the development of glomerular nephropathy and kidney damage.
Article
Biophysics
Hanh-Thuc Ton Tran, Caishun Li, Radhika Chakraberty, Christopher W. Cairo
Summary: This study investigated the role of human neuraminidase enzymes NEU1 and NEU3 in the clustering and activity of CD22 on B cells. The results showed that NEU1 and NEU3 activity influenced the size of CD22 clusters, with NEU3 activity increasing the mobility of CD22. In addition, NEU1 and NEU3 activity affected cellular Ca2+ levels, suggesting a role for these enzymes in regulating B cell activation.
BIOPHYSICAL REPORTS
(2022)
Article
Biochemistry & Molecular Biology
Gour Chand Daskhan, Bruce Motyka, Roger Bascom, Hanh Thuc Tran, Kesheng Tao, Lori J. West, Christopher W. Cairo
Summary: Synthetic glycoconjugates are widely used in vaccine development and the design of glycan-protein interaction inhibitors. In this study, researchers developed a strategy to extend the half-life of synthetic glycoconjugates in serum using a non-covalent association with serum proteins. The introduction of a GD10 tag in combination with a PEG scaffold significantly increased the half-life of glycoconjugates. The study also found that the conjugates were able to penetrate multiple compartments in vivo and the GD10 tag did not interfere with their ability to interact with lectin receptors.
RSC CHEMICAL BIOLOGY
(2022)
Article
Pharmacology & Pharmacy
Irina G. Luzina, Erik P. Lillehoj, Virginia Lockatell, Sang W. Hyun, Katerina N. Lugkey, Akihiro Imamura, Hideharu Ishida, Christopher W. Cairo, Sergei P. Atamas, Simeon E. Goldblum
Summary: Selective inhibition of NEU1 has been identified as a potential therapeutic intervention for pulmonary fibrotic diseases, showing effectiveness in reducing body weight loss, accumulation of pulmonary lymphocytes, and collagen deposition without observable toxic effects in experimental models.
JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS
(2021)
Article
Biochemistry & Molecular Biology
Carmanah D. Hunter, Elizabeth M. Porter, Christopher W. Cairo
CARBOHYDRATE RESEARCH
(2020)
Meeting Abstract
Surgery
B. Motyka, A. Halpin, J. Pearcey, A. Kariminia, A. Halevy, S. Maier, A. Halevy, P. Subrt, C. W. Cairo, G. D. Cuvelier, K. R. Schultz, L. J. West
AMERICAN JOURNAL OF TRANSPLANTATION
(2020)
Meeting Abstract
Cardiac & Cardiovascular Systems
A. Halpin, M. Sosniuk, J. Pearcey, B. Motyka, S. Maier, T. L. Lowary, C. W. Cairo, L. J. West
JOURNAL OF HEART AND LUNG TRANSPLANTATION
(2020)
Article
Biology
Yong Wei, Zi Jian Xiong, Jun Li, Chunxia Zou, Christopher W. Cairo, John S. Klassen, Gilbert G. Prive
COMMUNICATIONS BIOLOGY
(2019)