Article
Biochemistry & Molecular Biology
Romain La Rocca, Philipp O. Tsvetkov, V. Andrey Golovin, Diane Allegro, Pascale Barbier, Soazig Malesinski, Francoise Guerlesquin, Francois Devred
Summary: This study identified three zinc binding sites on Tau protein using Nuclear Magnetic Resonance (NMR) and revealed that the N-terminal and C-terminal sites are independent of each other. Molecular simulations were conducted to propose models of zinc binding to each site. These findings are crucial for the design of potential therapies for Tau pathologies.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Neurosciences
Jie Xu, Yan-Tian Lv, Xiao-Yun Zhao, Jing-Jing Wang, Zhong-Shan Shen, Jian Li, Fei-Fei Zhang, Jing Liu, Xiao-Hui Wang, Yun Xu, Qi Geng, Yi-Tong Ding, Jing-Jing Xu, Meng-Jiao Tan, Zhi-Xiao Li, Ran Wang, Jian Chen, Wen Sun, Meng Cui, Diomedes E. Logothetis, Jun-li Cao, Qiong-Yao Tang, Zhe Zhang
Summary: In this study, two potential sodium-sensitive sites were identified in the C-terminal domain of the rat Slack channel, and R379 was determined to be a chloride interaction site. These findings contribute to a better understanding of the sodium gating mechanism and the regulation of Slack channel function.
JOURNAL OF NEUROSCIENCE
(2023)
Article
Multidisciplinary Sciences
Kirill D. Nadezhdin, Irina A. Talyzina, Aravind Parthasarathy, Arthur Neuberger, David X. Zhang, Alexander I. Sobolevsky
Summary: Nadezhdin et al. present structures of human TRPV4 in complex with the GTPase RhoA, revealing the mechanisms of channel activation, inhibition, and disease-causing mutations. TRPV4 is a polymodal cellular sensor involved in various physiological processes and diseases. The study demonstrates the interaction between TRPV4 and RhoA, identifies the binding sites of agonist 4α-PDD and inhibitor HC-067047, and provides insights into the activation and inhibition of TRPV4, laying the foundation for the development of therapeutics for TRPV4-related diseases.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Ke Fan, Haiyuan Zou, Yunxuan Ding, N. V. R. Aditya Dharanipragada, Lizhou Fan, A. Ken Inge, Lele Duan, Biaobiao Zhang, Licheng Sun
Summary: Water oxidation is a crucial reaction for renewable energy conversion and storage. This research introduces a unique and efficient approach of sacrificial W to prepare CoFe (oxy)hydroxides with abundant active species for the oxygen evolution reaction (OER). The experiments and theoretical calculations demonstrate that the sacrificial W induces metal cation vacancies, facilitating the in situ transformation of the intermediate metal hydroxide to CoFe-OOH with more high-valence Co(III), leading to abundant active species for OER. The Co(III)-rich environment gives the in situ formed CoFe oxyhydroxide high catalytic activity for OER.
Article
Chemistry, Medicinal
Gen Li, Qing-Qing Dai, Guo-Bo Li
Summary: Metalloenzymes are enzymes that rely on metal ions, and comparing their active sites is crucial for enzyme design, function research, and inhibitor development. MeCOM is a method for comparing metalloenzyme active sites, which can accurately identify and compare active sites, evaluate similarity, and establish new associations between metalloenzymes.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Multidisciplinary
Jiachao Xu, Wei Zhong, Xidong Zhang, Xuefei Wang, Xuekun Hong, Huogen Yu
Summary: This study presents a strategy to weaken the metal-metal bond strength and optimize the electron density of channel-S sites in 1T Re1-xMoxS2 cocatalyst for improved hydrogen adsorption and rapid H-2-production reaction. The Re1-xMoxS2 nanosheet is anchored on the TiO2 surface to form Re1-xMoxS2/TiO2 photocatalyst. Experimental results show that the Re0.92Mo0.08S2/TiO2 sample exhibits a high H-2 production rate of 10.56 mmol g(-1) h(-1), which is 2.6 times higher than the traditional ReS2/TiO2 sample. Density functional theory and X-ray photoelectron spectroscopy results further confirm the formation of unique electron-deficient channel-S sites with suitable electron density, enabling superior interfacial H-2-generation performance.
Article
Engineering, Chemical
Song Wang, Zhe Wang, Jingmei Xu, Qian Liu, Zhiyan Sui, Xinming Du, Yinghe Cui, Yongjiang Yuan, Junjian Yu, Yan Wang, Yifang Chang
Summary: A bead-on-string electrospinning strategy is proposed to solve the instability of conduction channel while improving the OH- conductivity of anion exchange membranes (AEMs). The electrospun membrane exhibits significantly higher conductivity and alkaline stability.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Pharmacology & Pharmacy
Xushan Wang, Erik J. Hembre, Paul J. Goldsmith, James P. Beck, Kjell A. Svensson, Francis S. Willard, Robert F. Bruns
Summary: Researchers have identified a compound called Compound A that functions as a positive allosteric modulator (PAM) at the dopamine D1 receptor. They also synthesized a more active form of Compound A (BMS-A1) and compared it with other known D1 PAMs. The results showed that BMS-A1 enhanced the activity of other PAMs and demonstrated the presence of three non-overlapping allosteric sites on the D1 receptor.
MOLECULAR PHARMACOLOGY
(2023)
Article
Chemistry, Physical
Juan Ramon Aviles-Moreno, Francisco Gamez, Giel Berden, Jos Oomens, Bruno Martinez-Haya
Summary: The biological activity of nonactin is closely related to its ionophore properties and ability to act as a selective cation carrier. This study focuses on the characterization of its inclusion complexes with primary amines and reveals the preferential docking sites for the guest cation and the different coordination arrangements. It also finds that the enantiomeric-selective folding of nonactin promotes the coordination of l-serine.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xuedong Xiao, Hongbo Chen, Xuxu Dong, Ju'an Zhang, Jian Zhang, Haoke Zhang, Dapeng Wang, Wei Tian
Summary: Researchers have proposed a binding pattern based on cation-pi interactions for the preparation of ordered and stable three-dimensional supramolecular polymers (3DSPs). They have also investigated the impact of binding driving force and stoichiometric ratio on the dynamic process of 3D self-assembly.
MATERIALS CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Zonglong Li, Li Sheng, Chouhung Hsueh, Xiaolin Wang, Hao Cui, Hongqiang Gao, Yanzhou Wu, Jianlong Wang, Yaping Tang, Hong Xu, Xiangming He
Summary: 3D covalent organic frameworks (COFs) are a new type of crystalline organic porous material with great potential in gas storage applications. This study reports a novel 3D COF topology, expanding the family of 3D COFs and providing new possibilities for efficient gas storage material design. The synthesized 3D-hea-COFs exhibit excellent adsorption performance for H-2, CO2, and CH4, attributed to their complex pore structures and fully exposed active sites.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Yun Zhu, Samantha Schrecke, Shuli Tang, Melanie T. Odenkirk, Thomas Walker, Lauren Stover, Jixing Lyu, Tianqi Zhang, David Russell, Erin S. Baker, Xin Yan, Arthur Laganowsky
Summary: This study reveals the selective modulation of phosphatidylserine (PS) binding to TRAAK by cupric ions, while TREK2 is unaffected. Other ions have no impact on the binding of both channels. Additionally, TRAAK shows stronger binding with Cu2+ and Zn2+ compared to TREK2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Zhifeng Jing, Joshua A. Rackers, Lawrence R. Pratt, Chengwen Liu, Susan B. Rempe, Pengyu Ren
Summary: Recent studies on potassium channels have debated the mechanism of ion conduction, with crystal structures showing four K+ ions in the selectivity filter but molecular modeling suggesting instability in direct ion contacts. Molecular dynamics simulations have proposed hypotheses regarding the stability of the four-ion configuration, with polarization playing a critical role in thermodynamic stabilities. The simulations provide insights into the efficient ion conduction mechanism and highlight the importance of polarization in ion channel simulations.
Article
Marine & Freshwater Biology
Anouska Panton, Duncan A. Purdie
Summary: This study investigates potential drivers for Dinophysis species causing toxic events, and finds that wind direction and air temperature are associated with blooms and toxicity in shellfish flesh. The use of real-time data can help predict future toxic events and minimize financial loss.
Article
Physiology
Klaus Benndorf, Eckhard Schulz
Summary: Benndorf and Schulz introduce a strategy for analyzing the functionality of dimeric through pentameric ligand-gated ion channels. By combining subunit concatenation, mutagenesis, and extensive global fit strategies with intimately coupled Markov models, they are able to determine the cooperativity upon channel activation in considerable detail. This strategy can be applied to analyze experimental data of other LGICs and may be applicable to voltage-gated ion channels and metabotropic receptors.
JOURNAL OF GENERAL PHYSIOLOGY
(2023)
Article
Cell Biology
Susanna Croci, Mary Anna Venneri, Stefania Mantovani, Chiara Fallerini, Elisa Benetti, Nicola Picchiotti, Federica Campolo, Francesco Imperatore, Maria Palmieri, Sergio Daga, Chiara Gabbi, Francesca Montagnani, Giada Beligni, Ticiana D. J. Farias, Miriam Lucia Carriero, Laura Di Sarno, Diana Alaverdian, Sigrid Aslaksen, Maria Vittoria Cubellis, Ottavia Spiga, Margherita Baldassarri, Francesca Fava, Paul J. Norman, Elisa Frullanti, Andrea M. Isidori, Antonio Amoroso, Francesca Mari, Simone Furini, Mario U. Mondelli, Mario Chiariello, Alessandra Renieri, Ilaria Meloni
Summary: The L412F polymorphism in TLR3 is associated with severity of COVID-19, particularly in males. Research has shown that this polymorphism affects immune system autophagy activity and reduces production of certain cytokines, while also increasing the risk of developing autoimmune diseases in COVID-19 patients.
Article
Genetics & Heredity
Stefania Mantovani, Sergio Daga, Chiara Fallerini, Margherita Baldassarri, Elisa Benetti, Nicola Picchiotti, Francesca Fava, Anna Galli, Silvia Zibellini, Mirella Bruttini, Maria Palmieri, Susanna Croci, Sara Amitrano, Diana Alaverdian, Katia Capitani, Simone Furini, Francesca Mari, Ilaria Meloni, Elisa Frullanti, Mario U. Mondelli, Alessandra Renieri
Summary: TLR7 variants in male patients lead to impaired immune response to viruses like SARS-CoV-2, resulting in severe COVID-19. These variants cause significant damage to the TLR7 signaling pathway and hinder the type I and II interferon responses.
GENES AND IMMUNITY
(2022)
Article
Genetics & Heredity
Chiara Fallerini, Nicola Picchiotti, Margherita Baldassarri, Kristina Zguro, Sergio Daga, Francesca Fava, Elisa Benetti, Sara Amitrano, Mirella Bruttini, Maria Palmieril, Susanna Croci, Mirjam Lista, Giada Beligni, Floriana Valentino, Ilaria Meloni, Marco Tanfoni, Francesca Minnai, Francesca Colombo, Enrico Cabri, Maddalena Fratelli, Chiara Gabbi, Stefania Mantovani, Elisa Frullanti, Marco Gori, Francis P. Crawley, Guillaume Butler-Laporte, Brent Richards, Hugo Zeberg, Miklos Lipcsey, Michael Hultstrom, Kerstin U. Ludwig, Eva C. Schulte, Erola Pairo-Castineira, John Kenneth Baillie, Axel Schmidt, Robert Frithiof, Francesca Mari, Alessandra Renieri, Simone Furini
Summary: The study developed a machine-learning model using common and rare exonic variants to predict COVID-19 severity. By selecting key Boolean features and combining them into an Integrated PolyGenic Score, the model offers insights into the genetic contribution to disease severity. A quarter of the selected genes are sex-specific, and pathway analysis highlighted the multi-organ nature of COVID-19 severity. This model could potentially aid in diagnostics, therapeutics, and disease management at the bedside.
Review
Biochemistry & Molecular Biology
Kristina Zguro, Chiara Fallerini, Francesca Fava, Simone Furini, Alessandra Renieri
Summary: The COVID-19 pandemic has had a significant impact on global public health, societies, and economies. Understanding the disease better is crucial, and international collaborations have identified genetic markers that explain the varied clinical outcomes and can guide the development of diagnostics and therapeutics.
EUROPEAN JOURNAL OF HUMAN GENETICS
(2022)
Article
Chemistry, Medicinal
Carmen Domene, Leonardo Darre, Victoria Oakes, Saul Gonzalez-Resines
Summary: This study investigated the pathway of capsaicin entering TRP ion channels and identified two possible binding modes. The findings contribute to a better understanding of TRPV channels and provide guidance for the design of selective inhibitors, potentially leading to novel pharmacological applications targeting the TRPV1 channel.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Letter
Genetics & Heredity
Lucia Pia Bruno, Gabriella Doddato, Margherita Baldassarri, Caterina Lo Rizzo, Sara Resciniti, Mirella Bruttini, Lista Mirjam, Kristina Zguro, Simone Furini, Maria Antonietta Mencarelli, Alessandra Renieri, Francesca Ariani
AMERICAN JOURNAL OF MEDICAL GENETICS PART A
(2023)
Correction
Biochemistry & Molecular Biology
Sergio Daga, Francesco Donati, Katia Capitani, Susanna Croci, Rossella Tita, Annarita Giliberti, Floriana Valentino, Elisa Benetti, Chiara Fallerini, Francesca Niccheri, Margherita Baldassarri, Maria Antonietta Mencarelli, Elisa Frullanti, Simone Furini, Silvestro Giovanni Conticello, Alessandra Renieri, Anna Maria Pinto
EUROPEAN JOURNAL OF HUMAN GENETICS
(2023)
Correction
Biochemistry & Molecular Biology
Susanna Croci, Miriam Lucia Carriero, Katia Capitani, Sergio Daga, Francesco Donati, Elisa Frullanti, Vittoria Lamacchia, Rossella Tita, Annarita Giliberti, Floriana Valentino, Elisa Benetti, Annalisa Ciabattini, Simone Furini, Caterina Lo Rizzo, Anna Maria Pinto, Silvestro Giovanni Conticello, Alessandra Renieri, Ilaria Meloni
EUROPEAN JOURNAL OF HUMAN GENETICS
(2023)
Article
Chemistry, Medicinal
Francesco Pettini, Carmen Domene, Simone Furini
Summary: Fast C-type inactivation confers distinctive functional properties to the hERG potassium channel, but its mechanism and association with cardiac arrythmias are of paramount importance. Two models have been proposed for C-type inactivation in K+ channels, and this study used molecular dynamics simulations to investigate the mechanism in hERG. The findings suggest that C-type inactivation in hERG involves a widening of the extracellular entrance of the channel rather than a closure of the selectivity filter.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Correction
Oncology
Chiara Fallerini, Sergio Daga, Elisa Benetti, Nicola Picchiotti, Kristina Zguro, Francesca Catapano, Virginia Baroni, Simone Lanini, Alessandro Bucalossi, Giuseppe Marotta, Francesca Colombo, Margherita Baldassarri, Francesca Fava, Giada Beligni, Laura Di Sarno, Diana Alaverdian, Maria Palmieri, Susanna Croci, Andrea M. M. Isidori, Simone Furini, Elisa Frullanti, Alessandra GEN-COVID Multictr Study, Alessandra Renieri, Francesca Mari
JOURNAL OF HEMATOLOGY & ONCOLOGY
(2023)
Article
Biology
Eider Nunez, Frederick Jones, Arantza Muguruza-Montero, Janire Urrutia, Alejandra Aguado, Covadonga Malo, Ganeko Bernardo-Seisdedos, Carmen Domene, Oscar Millet, Nikita Gamper, Alvaro Villarroel, Henry M. Colecraft
Summary: Neuronal K(V)7 channels are highly sensitive to reactive oxygen species, and the S2S3 linker of the voltage sensor plays a crucial role in redox modulation of the channels. Recent structural studies have revealed interactions between this linker and the Ca2+-binding loop of calmodulin, specifically the EF3 hand, which is essential for the signaling. Disrupting Ca2+ binding to EF3 abolishes the oxidation-induced enhancement of K(V)7.4 currents. Furthermore, the loading of EF3 with Ca2+ is critical for the reorientation of the AB fork, which translates the Ca2+ signals.
Article
Psychiatry
Flavia Privitera, Maria A. Trusso, Floriana Valentino, Gabriella Doddato, Chiara Fallerini, Giulia Brunelli, Romina D'Aurizio, Simone Furini, Arianna Goracci, Andrea Fagiolini, Francesca Mari, Alessandra Renieri, Francesca Ariani
Summary: This study focuses on a large family with 12 members affected by bipolar disorder. Through whole-exome sequencing, certain genes, including CLN6 and ZNF92, were identified as having variations associated with the disorder. The findings suggest that heterozygous carriers of CLN6 may develop bipolar disorder later in life if combined with additional variants in ZNF92.
BRAZILIAN JOURNAL OF PSYCHIATRY
(2023)
Article
Chemistry, Medicinal
Francesco Pettini, Carmen Domene, Simone Furini
Summary: The study of the inactivation mechanism of hERG is crucial due to its association with cardiac arrhythmias. Two models, namely, the closure of the selectivity filter and the widening of the extracellular portion of the selectivity filter, have been proposed to describe C-type inactivation in potassium channels. Molecular dynamics simulations revealed that the extracellular entrance of hERG widens during inactivation, supporting the hypothesis of widening of the extracellular entrance rather than closure of the selectivity filter.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)