Article
Chemistry, Organic
Komal Mittal, Ashley V. Pham, Amanda G. Davis, Abigail D. Richardson, Clement De Hoe, Ryan T. Dean, Vi Baird, Ashley Ringer McDonald, Derik K. Frantz
Summary: At elevated temperatures, a strained, cyclic meta-quaterphenylene acetylene undergoes an intramolecular cyclization reaction to form benz[e]indeno[1,2,3-hi]acephenanthrylene. This reaction represents a Diels-Alder reaction at the 2-, 1-, 1 '-, and 2 '-positions of a biphenyl derivative, similar to the bay regions of perylene and other periacenes. Kinetics studies reveal that the reaction has a similar energy barrier to a concerted [4 + 2]-cycloaddition.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Hong Liu, Jian Liu, Bo Yang
Summary: This study investigates the impact of surface strain engineering on Cu(100) surface through simulation, showing that compressive strain can decrease the free energy barrier of CO dimerization, enhancing its activity, and stabilized reconstructed surface structures can be achieved through the adsorption of O or CO.
CHINESE JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Soulef Jellali, Hela Habli
Summary: This paper focuses on the study of molecules such as francium dimer and a comparative spectroscopic investigation of cationic systems Fr-(Ca+, Sr+, Ba+). Computational methods are used to determine relevant parameters and the accuracy and reliability of the results are discussed. The findings provide insights for future laser cooling applications.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Nicholas A. Jose, Jithin John Varghese, Samir H. Mushrif, Hua Chun Zeng, Alexei A. Lapkin
Summary: The study focused on the effects of different solvent environments on the structure and aggregation dynamics of two-dimensional metal organic framework nanosheets, revealing that solvent-surface interactions can control oriented attachment and impact adsorption properties. Liquid cell transmission electron microscopy provided insights into these interactions, while density functional theory calculations suggested the role of binding energy in this behavior. The research highlights the potential of solvent-mediated mechanisms in manipulating the properties of MOF nanomaterials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Paul L. Houston, Chen Qu, Apurba Nandi, Riccardo Conte, Qi Yu, Joel M. Bowman
Summary: Researchers have recently made further improvements to permutationally invariant polynomial (PIP) regression, including compacting purified basis and speeding up gradient evaluation using reverse differentiation method. They found that PIP computation time for energy and force evaluation is significantly faster than other machine-learning methods, and have introduced a new PIP potential energy surface (PES) for ethanol.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Dongxiao Hao, Xibing He, Adrian E. Roitberg, Shengli Zhang, Junmei Wang
Summary: This article introduces an efficient and accurate method for generating energy data for molecular mechanical force field (MMFF) parameterization. The authors developed a computational protocol to constrain rotatable torsional angles and other geometric parameters, and conducted large-scale assessments using the ANI-1x potential. The results demonstrate that using ANI-1x for optimization can effectively reproduce the optimized geometries and torsional potential energy surfaces (PESs) obtained from density functional theory (DFT).
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Optics
Ming-Wei Lee, Liang-Yan Hsu
Summary: This study develops a unified theory of radiative and nonradiative resonance energy transfer based on transition current density in a theoretical framework of macroscopic quantum electrodynamics. The proposed theory allows us to describe polariton-assisted resonance energy transfer between two entities with arbitrary material structures in spatially dependent electromagnetic fields. We believe that this study opens a promising direction for exploring light-matter interactions beyond the scope of electric dipoles and provides insights into materials physics.
Article
Chemistry, Physical
Niccolo Bancone, Stefano Pantaleone, Piero Ugliengo, Albert Rimola, Marta Corno
Summary: HCN is a widely distributed interstellar molecule and a possible precursor of life. This study investigates the adsorption properties and catalytic role of HCN on the crystalline surfaces of forsterite, a common mineral in interstellar core grains and planetary rocky bodies. The results reveal a complex chemistry and potential reactivity towards the formation of prebiotic compounds, suggesting the significance of HCN/forsterite interactions in various interstellar environments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Enrique M. Arpa, Ines Corral
Summary: Unconjugated pterins are widely present and have various enzymatic functions, potentially participating in singlet oxygen, amino acid, and nucleotide photosensitization. Under UV-A light excitation, some of these pterins degrade, leading to hydrogen peroxide production. This process, occurring in vivo, contributes to oxidative stress and melanocyte destruction in vitiligo. Our study provides mechanistic insights into the formation of transient triplet species that trigger Type I and Type II photosensitizing processes and degradation. Through calculations, we demonstrate that 6-biopterin degradation in vitiligo patients' skin produces 6-formylpterin and subsequently 6-carboxypterin. The changes in photosensitizing potential with pH are attributed to modulation of excited-state redox potentials.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Menglei Li, Shaobo Cheng, Wenbin Wang, Xing Li, Na Wang, Yimei Zhu
Summary: The study investigates oxide superlattices composed of hexagonal LuFeO3 (h-LuFeO3) and LuFe2O4 using density functional theory calculations. The coexistence of CO-induced polarizations and geometric polarizations in different periodicities of superlattices is observed, with LuFe2O4 favoring ferroelectric states over antiferroelectric states. Out-of-plane polarizations tend to align in parallel between h-LuFeO3 and LuFe2O4 layers, and the overall polarization increases with the ratio of h-LuFeO3. The influence of layered polarizations on the local electrostatic potential is minimal, except for small trends caused by CO-induced polarizations within FeO bilayers.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Medicinal
Sandra Codony, Carla Calvo-Tusell, Elena Valverde, Silvia Osuna, Christophe Morisseau, M. Isabel Loza, Jose Brea, Concepcion Perez, Maria Isabel Rodriguez-Franco, Javier Pizarro-Delgado, Ruben Corpas, Christian Grinan-Ferre, Merce Pallas, Coral Sanfeliu, Manuel Vazquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vazquez
Summary: Inhibition of soluble epoxide hydrolase (sEH) has shown efficacy in treating inflammatory and pain-related diseases. New sEH inhibitors with benzohomoadamantane scaffold demonstrated excellent inhibitory activities, showing potential for the design of novel sEHIs. Molecular dynamics simulations and in vivo studies in a murine model of acute pancreatitis supported the promising efficacy of these compounds in improving health status and reducing pancreatic damage.
JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Microbiology
Alexandra Probst, Eugenia Pujol, Cecile Haberli, Jennifer Keiser, Santiago Vazquez
Summary: N,N'-diarylureas have emerged as a promising chemotype for the treatment of schistosomiasis, with low IC50 values observed for both schistosomula and adult worms. However, despite promising in vitro activity, selected compounds did not show significant in vivo efficacy in S. mansoni-infected mice. Further investigations are needed to better understand the underlying mechanisms of SF5-containing N,N'-diarylureas.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2021)
Article
Chemistry, Medicinal
Juan Martin-Lopez, Sandra Codony, Clara Bartra, Christophe Morisseau, Maria Isabel Loza, Coral Sanfeliu, Bruce D. Hammock, Jose Brea, Santiago Vazquez
Summary: Pharmacological inhibition of soluble epoxide hydrolase (sEH) has potential therapeutic effects for pain and inflammatory diseases. New potent inhibitors have been developed, but low stability of some compounds requires further research.
Article
Chemistry, Medicinal
Dolors Puigoriol-Illamola, Julia Companys-Alemany, Kris McGuire, Natalie Z. M. Homer, Rosana Leiva, Santiago Vazquez, Damian J. Mole, Christian Grinan-Ferre, Merce Pallas
Summary: The study showed that inhibition of 11 beta-HSD1 with RL-118 alleviated the detrimental effects of chronic mild stress on cognition and behavior in SAMP8 mice, including epigenetic changes. Results indicated that RL-118 treatment reversed the effects of CMS on DNA methylation, hydroxymethylation, and histone phosphorylation, while also altering ROS-induced damage.
Article
Chemistry, Medicinal
Sandra Codony, Caterina Pont, Christian Grinan-Ferre, Ania Di Pede-Mattatelli, Carla Calvo-Tusell, Ferran Feixas, Silvia Osuna, Julia Jarne-Ferrer, Marina Naldi, Manuela Bartolini, Maria Isabel Loza, Jose Brea, Belen Perez, Clara Bartra, Coral Sanfeliu, Jordi Juarez-Jimenez, Christophe Morisseau, Bruce D. Hammock, Merce Pallas, Santiago Vazquez, Diego Munoz-Torrero
Summary: The advent of multitarget drug discovery has brought hope for the treatment of multifactorial diseases. A new dual inhibitor has shown positive effects on neuroinflammation and memory impairment and exhibits favorable drug properties.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Madeleine R. Wilcox, Aparna Nigam, Nathan G. Glasgow, Chamali Narangoda, Matthew B. Phillips, Dhilon S. Patel, Samaneh Mesbahi-Vasey, Andreea L. Turcu, Santiago Vazquez, Maria G. Kurnikova, Jon W. Johnson
Summary: The study reveals that NMDA receptor channel blockers can access their binding site through two routes, providing insights into their mechanisms of action. This finding is important for understanding the neural signal transmission.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Medicinal
Julia Jarne-Ferrer, Christian Grinan-Ferre, Aina Bellver-Sanchis, Santiago Vazquez, Diego Munoz-Torrero, Merce Pallas
Summary: Alzheimer's disease is a progressive neurological disorder with limited treatment options. However, this study suggests that chronic low-dose co-treatment with sEH and AChE inhibitors may have neuroprotective effects and improve cognition in mouse models.
Article
Biochemistry & Molecular Biology
Christian Hobson, Matthew Jenner, Xinyun Jian, Daniel Griffiths, Douglas M. Roberts, Matias Rey-Carrizo, Gregory L. Challis
Summary: This study reports the discovery of a new variant of a dehydratase domain that eliminates two molecules of water in sequential steps during polyketide chain assembly, leading to the introduction of a conjugated E,Z-diene. These findings expand the catalytic versatility of modular PKSs and highlight the role of a conserved histidine residue in the reaction.
NATURE CHEMICAL BIOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Roeland Vanhoutte, Marta Barniol-Xicota, Winston Chiu, Laura Vangeel, Dirk Jochmans, Steven De Jonghe, Hadeer Zidane, Haim M. Barr, Nir London, Johan Neyts, Steven H. L. Verhelst
Summary: The vulnerability of the modern society has been exposed by the COVID-19 pandemic, and it is crucial to have effective treatment options for infected individuals. We have designed a solid-phase synthesis route to create azapeptide activity-based probes for the SARS-CoV-2 main protease, which have shown to be potent inhibitors. These probes can be used to visualize the activity of the protease and the engagement of drugs in infected cells.
Article
Biochemistry & Molecular Biology
Jan Pascal Kahler, Vincenzo Davide Aloi, Julia Miedes Aliaga, Sara Kerselaers, Thomas Voets, Joris Vriens, Steven H. L. Verhelst, Marta Barniol-Xicota
Summary: TRPM3 is an ion channel expressed in nociceptive neurons and involved in pain perception. The antifungal compound clotrimazole (Clt) enhances TRPM3-induced pain by augmenting Ca(2+) signaling and opening a non-canonical pore. This study synthesized and evaluated Clt analogues to gain insights into their structure-activity relationship, identifying a pentafluoro-trityl analogue that acts as a TRPM3 agonist in the absence of the endogenous TRPM3 ligand.
ACS CHEMICAL BIOLOGY
(2023)
Article
Chemistry, Applied
Albert Martinez-Segura, Javier Eusamio, Yaiza M. Medina, Katherine Ariz, Albert Gutierrez, Joan Albert, Jaume Granell, Merce Font-Bardia, Arnald Grabulosa
Summary: Cycloruthenated complexes C1-C5 have been synthesized cleanly by the reaction of N-(benzylidene)benzylamines (p-RC6H4CH=NCH2C6H5; R = Cl, H, NO2, F, OMe) with [RuCl2(eta(6)-p-cymene)](2) and potassium acetate. The process exhibits complete regioselectivity, yielding the endo-derivative regardless of the substituent on the aromatic ring. The enantiopure imines (R-C)-p-RC6H4CH=NCHMeC10H7 (R = Cl, H) can also form five-membered endo-metallacycles C6 and C7 under similar conditions. The crystal structures of all seven metallated compounds have been determined by X-ray diffraction. These complexes serve as effective catalyst precursors for the transfer hydrogenation of acetophenone and benzophenone, with complex C7 achieving up to 77% enantiomeric excess at room temperature.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Meijian Zhang, Andrea Bagan, Donna Martinez, Emma Barroso, Xavier Palomer, Santiago Vazquez, Carmen Escolano, Manuel Vazquez-Carrera
Summary: A novel series of AMPK activators were designed, synthesized, and evaluated in vitro to upregulate GDF15 levels as a strategy for treating obesity and type 2 diabetes mellitus. Compound 21 showed a higher increase in GDF15 mRNA levels and protein levels compared with metformin and BC1618 in human hepatic cells.
Article
Chemistry, Medicinal
Sandra Codony, Jose M. Entrena, Carla Calvo-Tusell, Beatrice Jora, Rafael Gonzalez-Cano, Silvia Osuna, Ruben Corpas, Christophe Morisseau, Belen Perez, Marta Barniol-Xicota, Christian Grinan-Ferre, Concepcion Perez, Maria Isabel Rodriguez-Franco, Anton L. Martinez, M. Isabel Loza, Merce Pallas, Steven H. L. Verhelst, Coral Sanfeliu, Ferran Feixas, Bruce D. Hammock, Jose Brea, Enrique J. Cobos, Santiago Vazquez
Summary: A new benzohomoadamantane-based sEH inhibitor has been developed to improve the drug metabolism and pharmacokinetics properties for pain-related disorders, showing anti-allodynic and analgesic effects in murine models of capsaicin-induced allodynia and cyclophosphamide-induced cystitis.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Francisco Sanchez-Ferez, Xavier Solans-Monfort, Teresa Calvet, Merce Font-Bardia, Josefina Pons
Summary: A new double-stranded staircase Hg(i) supramolecular assembly is formed, composed of 2D corrugated sheets supported by Hg(i)MIDLINE HORIZONTAL ELLIPSISOdioxole and HgMIDLINE HORIZONTAL ELLIPSIS pi interactions. This assembly is a result of the comproportionation reaction between Hg(ii) and Hg(0) species in DMF solvent.
Article
Chemistry, Multidisciplinary
Daniel Ejarque, Teresa Calvet, Merce Font-Bardia, Josefina Pons
Summary: This study systematically investigated the synthesis of fluorescent coordination complexes using Cd(II) ion and various pyridine ligands. The results showed that the fluorescence enhancement effect and the electronegativity of Cd(II) ion helped to prevent fluorescence quenching.
