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Structural insights in galectin-1-glycan recognition: Relevance of the glycosidic linkage and the N-acetylation pattern of sugar moieties.

Bioorg Med Chem 2021 Jul 14;44:116309. Epub 2021 Jul 14.

Laboratorio de Bioquímica, Departamento de Biociencias, Facultad de Química, UdelaR, Gral. Flores, 2124, 11800 Montevideo, Uruguay. Electronic address:

Galectins, soluble lectins widely expressed intra- and extracellularly in different cell types, play major roles in deciphering the cellular glycocode. Galectin-1 (Gal-1), a prototype member of this family, presents a carbohydrate recognition domain (CRD) with specific affinity for β-galactosides such as N-acetyllactosamine (β-d-Galp-(1 → 4)-d-GlcpNAc), and mediate numerous physiological and pathological processes. In this work, Gal-1 binding affinity for β-(1 → 6) galactosides, including β-d-Galp-(1 → 6)-β-d-GlcpNAc-(1 → 4)-d-GlcpNAc was evaluated, and their performance was compared to that of β-(1 → 4) and β-(1 → 3) galactosides. Read More

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Scission energies of surfactant wormlike micelles loaded with nonpolar additives.

J Colloid Interface Sci 2021 Jul 6;604:757-766. Epub 2021 Jul 6.

Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica Analítica y Química Física, Buenos Aires, Argentina; CONICET - Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Instituto de Química de los Materiales, Ambiente y Energía (INQUIMAE), Buenos Aires, Argentina. Electronic address:

Hypothesis: The previously observed effects of nonpolar additives on the scission energy and rheological properties of surfactant wormlike micelles can be explained in terms of the spatial distribution of the additive within the micelles. The dependence of the scission energy with the molecular organization of the system can be analyzed with a molecular theory capable of describing the thermodynamics and structure of the micelles.

Theory: A new theoretical method to determine the scission energy of surfactant wormlike micelles is introduced. Read More

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Novel cross-regulation interactions between dlx genes in larval zebrafish.

Gene 2021 Jul 19:145848. Epub 2021 Jul 19.

Department of Biology, University of Ottawa, Marie-Curie Private, Ottawa, ON K1N9A4, Canada. Electronic address:

The homeodomain-containing transcription factors dlx1a, dlx2a, dlx5a and dlx6a are expressed in the zebrafish brain in overlapping patterns and are important in vertebrate development. Previous work in mice have suggested the overlapping expression pattern is in part due to cross-regulatory interactions among the aforementioned dlx genes. However, the extent of these interactions and whether they are conserved among vertebrates remains to be determined. Read More

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Automated read-across workflow for predicting acute oral toxicity: I. The decision scheme in the QSAR Toolbox.

Regul Toxicol Pharmacol 2021 Jul 19:105015. Epub 2021 Jul 19.

Laboratory of Mathematical Chemistry, Prof. As. Zlatarov University, Bourgas, Bulgaria. Electronic address:

A decision-scheme outlining the steps for identifying the appropriate chemical category and subsequently appropriate tested source analog(s) for data gap filling of a target chemical by read-across is described. The primary features used in the grouping of the target chemical with source analogs within a database of 10,039 discrete organic substances include reactivity mechanisms associated with protein interactions and specific-acute-oral-toxicity-related mechanisms (e.g. Read More

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Herb-drug interactions and toxicity: Underscoring potential mechanisms and forecasting clinically relevant interactions induced by common phytoconstituents via data mining and computational approaches.

Food Chem Toxicol 2021 Jul 19:112432. Epub 2021 Jul 19.

Department of Health Sciences, Faculty of Medicine and Health Sciences, University of Mauritius, Réduit, Mauritius. Electronic address:

Herbals in the form of medicine are employed extensively around the world. Herbal and conventional medicine combination is a potentially dangerous practice mainly in comorbid, hepato insufficient and frail patients leading to perilous herb-drug interactions (HDI) and toxicity. This study features potential HDI of 15 globally famous plant species through data mining and computational methods. Read More

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Functional effectiveness of double essential [email protected] starch/microcrystalline cellulose as active antibacterial packaging.

Int J Biol Macromol 2021 Jul 19;186:873-885. Epub 2021 Jul 19.

School of Food and Biological Engineering, Hefei University of Technology, 230009 Hefei, Anhui, PR China; Anhui Institute of Agro-Products Intensive Processing Technology, 230009 Hefei, Anhui, PR China.

In this work, two combinations of double EOs, i.e., α-terpineol: eugenol (α-T:Eu) and carvacrol:eugenol (CA:Eu), are used to develop the active antibacterial films of double [email protected] starch/microcrystalline cellulose ([email protected]). Read More

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Bridging neuronal correlations and dimensionality reduction.

Neuron 2021 Jul 16. Epub 2021 Jul 16.

Carnegie Mellon Neuroscience Institute, Pittsburgh, PA 15213, USA; Department of Electrical and Computer Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA; Department of Biomedical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA. Electronic address:

Two commonly used approaches to study interactions among neurons are spike count correlation, which describes pairs of neurons, and dimensionality reduction, applied to a population of neurons. Although both approaches have been used to study trial-to-trial neuronal variability correlated among neurons, they are often used in isolation and have not been directly related. We first established concrete mathematical and empirical relationships between pairwise correlation and metrics of population-wide covariability based on dimensionality reduction. Read More

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Predicting mutant outcome by combining deep mutational scanning and machine learning.

Proteins 2021 Jul 22. Epub 2021 Jul 22.

Department of Computer Science, Ben-Gurion University of the Negev, Be'er Sheva, Israel.

Motivation: Deep mutational scanning provides unprecedented wealth of quantitative data regarding the functional outcome of mutations in proteins. A single experiment may measure properties (e.g. Read More

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Pharmacotherapy, drug-drug interactions and potentially inappropriate medication in depressive disorders.

PLoS One 2021 22;16(7):e0255192. Epub 2021 Jul 22.

Vitos Hochtaunus, Friedrichsdorf, Germany.

Introduction: The aim of this study was to describe the number and type of drugs used to treat depressive disorders in inpatient psychiatry and to analyse the determinants of potential drug-drug interactions (pDDI) and potentially inappropriate medication (PIM).

Methods: Our study was part of a larger pharmacovigilance project funded by the German Innovation Funds. It included all inpatients with a main diagnosis in the group of depressive episodes (F32, ICD-10) or recurrent depressive disorders (F33) discharged from eight psychiatric hospitals in Germany between 1 October 2017 and 30 September 2018 or between 1 January and 31 December 2019. Read More

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The effects of Cstb duplication on APP/amyloid-β pathology and cathepsin B activity in a mouse model.

PLoS One 2021 22;16(7):e0242236. Epub 2021 Jul 22.

UK Dementia Research Institute at UCL, London, United Kingdom.

People with Down syndrome (DS), caused by trisomy of chromosome 21 have a greatly increased risk of developing Alzheimer's disease (AD). This is in part because of triplication of a chromosome 21 gene, APP. This gene encodes amyloid precursor protein, which is cleaved to form amyloid-β that accumulates in the brains of people who have AD. Read More

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Mattering: How Organizations, Patients, and Peers Can Affect Nurse Burnout and Engagement.

J Nurs Adm 2020 May;50(5):267-273

Author Affiliations: Clinical Professor of Nursing (Dr Haizlip), University of Virginia; Postdoctoral Fellow (Dr McCluney), University of Virginia School of Nursing and Darden School of Business; Associate Professor of Business Administration (Dr Hernandez), University of Virginia Darden School of Business; and Assistant Professor of Nursing (Dr Quatrara) and Professor of Nursing, Emerita (Dr Brashers), University of Virginia, Charlottesville.

Objective: The aim of this study was to explore professional mattering in a broad cohort of nurses.

Background: Mattering is a construct from social psychology that describes the feeling that one makes a difference in the lives of others and has significance in one's community.

Methods: A cross-sectional survey assessing mattering, meaning, social support, burnout, and engagement was administered to nurses and nurse practitioners working in various specialties in the United States. Read More

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Oriented Electrostatic Effects on O and CO Reduction by a Polycationic Iron Porphyrin.

J Am Chem Soc 2021 Jul 22. Epub 2021 Jul 22.

Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.

Next-generation energy technologies require improved methods for rapid and efficient chemical-to-electrical energy transformations. One new approach has been to include atomically positioned, electrostatic motifs in molecular catalysts to stabilize high-energy, charged intermediates. For example, an iron porphyrin bearing four cationic, -,,-trimethylanilinium groups (-[N(CH)]) has recently been used to catalyze the complex, multistep O and CO reduction reactions (ORR and CORR) with fast rates and at low overpotentials. Read More

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Reconfigurable Chirality of DNA-Bridged Nanorod Dimers.

ACS Nano 2021 Jul 22. Epub 2021 Jul 22.

Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States.

Gold nanorods assembled in a side-by-side chiral configuration have potential applications in sensing due to their strong chiroptical surface plasmon resonances. Recent experiments have shown that dimers of gold nanorods bridged by double-stranded DNA exhibit variable chiral configurations depending on the chemical and ionic properties of the solvent medium. Here, we uncover the underlying physics governing this intriguing chiral behavior of such DNA-bridged nanorods by theoretically evaluating their configurational free energy landscape. Read More

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The Tangled Knots of Neuroscientific Experimentation.

Authors:
Stefan Frisch

Integr Psychol Behav Sci 2021 Jul 22. Epub 2021 Jul 22.

Department of Gerontopsychiatry, Psychosomatic Medicine and Psychotherapy, Pfalzklinikum, Weinstr. 100, 76889, Klingenmünster, Germany.

The experimental method has promoted the popularity of neuroscientific research on the human mind. In this interdisciplinary enterprise, the experimental method, with its roots in natural science and experimental psychology, is often uncritically accepted as the royal road to investigate the human mind not only by neuroscientists, but by many philosophers as well, especially those inclined to some form of naturalism. It is rarely disputed that experiments reveal actual states of nature (here: of mind and/or brain). Read More

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Biosynthesis of Cyclic Lipopeptides by Bacillus velezensis Bs006 and its Antagonistic Activity are Modulated by the Temperature and Culture Media Conditions.

Curr Microbiol 2021 Jul 22. Epub 2021 Jul 22.

Corporación Colombiana de Investigación Agropecuaria-AGROSAVIA, Km 14 vía Bogotá a Mosquera, 250047, Mosquera, Colombia.

Antagonistic activity of strains from Bacillus species has made them among the preferred agricultural biological control agents against phytopathogenic fungi. These microorganisms' success is mostly based on the production of antagonistic secondary metabolites, mainly those of the non-ribosomal cyclic lipopeptides (CLPs) nature, which can affect phytopathogens directly (iturins and fengycins) or indirectly (surfactins and fengycins). However, abiotic factors in the target site can influence the behavior of the biocontrol traits, but to date, few studies attempting to decipher this kind of interaction have been conducted. Read More

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pH Changes That Induce an Axial Ligand Effect on Nonheme Iron(IV) Oxo Complexes with an Appended Aminopropyl Functionality.

Inorg Chem 2021 Jul 22. Epub 2021 Jul 22.

Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, United States.

Nonheme iron enzymes often utilize a high-valent iron(IV) oxo species for the biosynthesis of natural products, but their high reactivity often precludes structural and functional studies of these complexes. In this work, a combined experimental and computational study is presented on a biomimetic nonheme iron(IV) oxo complex bearing an aminopyridine macrocyclic ligand and its reactivity toward olefin epoxidation upon changes in the identity and coordination ability of the axial ligand. Herein, we show a dramatic effect of the pH on the oxygen-atom-transfer (OAT) reaction with substrates. Read More

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Control of Peptide Amphiphile Supramolecular Nanostructures by Isosteric Replacements.

Biomacromolecules 2021 Jul 22. Epub 2021 Jul 22.

College of Pharmacy, University of Nebraska Medical Center, Omaha, Nebraska 68105, United States.

Supramolecular nanostructures with tunable properties can have applications in medicine, pharmacy, and biotechnology. In this work, we show that the self-assembly behavior of peptide amphiphiles (PAs) can be effectively tuned by replacing the carboxylic acids exposed to the aqueous media with isosteres, functionalities that share key physical or chemical properties with another chemical group. Transmission electron microscopy, atomic force microscopy, and small-angle X-ray scattering studies indicated that the nanostructure's morphologies are responsive to the ionization states of the side chains, which are related to their p values. Read More

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Introducing Siloxane-Terminated Side Chains in Small Molecular Donors for All-Small-Molecule Organic Solar Cells: Modulated Molecular Orientation and Enhanced Efficiency.

ACS Appl Mater Interfaces 2021 Jul 22. Epub 2021 Jul 22.

Institute of Polymer Optoelectronic Materials & Devices, State Key Laboratory of Luminescent Materials & Devices, South China University of Technology, Guangzhou 510640, P. R. China.

In this work, three small molecular donors (SMDs) S35, S35-1Si, and S35-2Si, with 3,5-difluorophenyl-substituted benzodithiophene as the central 2-dimensional unit to combine different numbers of siloxane-terminated side chain, were synthesized for all-small-molecule organic solar cells (ASM-OSCs). The three SMDs showed comparable film absorption peaks at 570 nm and optical band gaps of 1.8 eV. Read More

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An Enhanced Scheme for Multiscale Modeling of Thermomechanical Properties of Polymer Bulks.

J Phys Chem B 2021 Jul 22. Epub 2021 Jul 22.

Hunan Provincial Key Laboratory of Fine Ceramics and Powder Materials, School of Materials and Environmental Engineering, Hunan University of Humanities, Science and Technology, Loudi, Hunan 417000, P. R. China.

While multiscale modeling significantly enhances the capability of molecular simulations of polymer systems, it is well realized that the systematically derived coarse-grained (CG) models generally underestimate the thermomechanical properties. In this work, a charge-based mapping scheme has been adopted to include explicit electrostatic interactions and benchmarked against two typical polymers, atactic poly(methyl methacrylate) (PMMA) and polystyrene (PS). The CG potentials are parameterized against the oligomer bulks of nine monomers per chain to match the essential structural features and the two basic pressure-volume-temperature (PVT) properties, which are obtained from the all-atomistic (AA) molecular dynamics (MD) simulations at a single elevated temperature. Read More

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Shear stress dependence of force networks in 3D dense suspensions.

Soft Matter 2021 Jul 22. Epub 2021 Jul 22.

Department of Chemistry, Voiland School of Chemical Engineering and Bioengineering, Washington State University, and Pacific Northwest National Laboratory, USA.

The geometric organization and force networks of 3D dense suspensions that exhibit both shear thinning and thickening have been examined as a function of varying strength of interparticle attractive interactions using lubrication flow discrete element simulations. Significant rearrangement of the geometric topology does not occur at either the local or global scale as these systems transition across the shear thinning and shear thickening regimes. In contrast, massive rearrangements in the balance of attractive, lubrication, and contact forces are observed with interesting behavior of network growth and competition. Read More

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microRNAs and Gene-Environment Interactions in Autism: Effects of Prenatal Maternal Stress and the Gene on Maternal microRNA Expression.

Front Psychiatry 2021 5;12:668577. Epub 2021 Jul 5.

Children's Mercy Hospital and University of Missouri-Kansas City School of Medicine, Kansas City, MO, United States.

Genetics and environment both are critical in autism spectrum disorder (ASD), but their interaction (G × E) is less understood. Numerous studies have shown higher incidence of stress exposures during pregnancies with children later diagnosed with ASD. However, many stress-exposed mothers have unaffected children. Read More

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Inhibition of metabotropic glutamate receptor III facilitates sensitization to alkylating chemotherapeutics in glioblastoma.

Cell Death Dis 2021 Jul 21;12(8):723. Epub 2021 Jul 21.

Microenvironment and Immunology Research Laboratory, Medical Center-University of Freiburg, Freiburg, Germany.

Glioblastoma (GBM), the most malignant tumor of the central nervous system, is marked by its dynamic response to microenvironmental niches. In particular, this cellular plasticity contributes to the development of an immediate resistance during tumor treatment. Novel insights into the developmental trajectory exhibited by GBM show a strong capability to respond to its microenvironment by clonal selection of specific phenotypes. Read More

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Development of potent dimeric inhibitors of GAS41 YEATS domain.

Cell Chem Biol 2021 Jul 14. Epub 2021 Jul 14.

Department of Pathology, University of Michigan, 1150 West Medical Center Dr, MSRB I, Room 4510D, Ann Arbor, MI 48108, USA. Electronic address:

GAS41 is an emerging oncogene overexpressed and implicated in multiple cancers, including non-small cell lung cancer (NSCLC). GAS41 is a dimeric protein that contains the YEATS domain, which is involved in the recognition of lysine-acylated histones. Here, we report the development of GAS41 YEATS inhibitors by employing a fragment-based screening approach. Read More

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Lin28 paralogs regulate lung branching morphogenesis.

Cell Rep 2021 Jul;36(3):109408

Division of Pediatric Hematology/Oncology, Boston Children's Hospital Boston, MA 02115, USA; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, USA. Electronic address:

The molecular mechanisms that govern the choreographed timing of organ development remain poorly understood. Our investigation of the role of the Lin28a and Lin28b paralogs during the developmental process of branching morphogenesis establishes that dysregulation of Lin28a/b leads to abnormal branching morphogenesis in the lung and other tissues. Additionally, we find that the Lin28 paralogs, which regulate post-transcriptional processing of both mRNAs and microRNAs (miRNAs), predominantly control mRNAs during the initial phases of lung organogenesis. Read More

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CCIP: Predicting CTCF-mediated chromatin loops with transitivity.

Bioinformatics 2021 Jul 20. Epub 2021 Jul 20.

Department of Computer Science, The University of British Columbia Okanagan, Kelowna, BC, V1V 1V5, Canada.

Motivation: CTCF-mediated chromatin loops underlie the formation of topological associating domains (TADs) and serve as the structural basis for transcriptional regulation. However, the formation mechanism of these loops remains unclear, and the genome-wide mapping of these loops is costly and difficult. Motivated by the recent studies on the formation mechanism of CTCF-mediated loops, we studied the possibility of making use of transitivity-related information of interacting CTCF anchors to predict CTCF loops computationally. Read More

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Use of Human Tissue Stem Cell-Derived Organoid Cultures to Model Enterohepatic Circulation.

Am J Physiol Gastrointest Liver Physiol 2021 07 21. Epub 2021 Jul 21.

Department of Molecular Virology and Microbiology, Baylor College of Medicine, Houston, Texas, United States.

The use of human tissue stem cell-derived organoids has advanced our knowledge of human physiologic and pathophysiological processes that are unable to be studied using other model systems. Increases in the understanding of human epithelial tissues including intestine, stomach, liver, pancreas, lung, and brain have been achieved using organoids. However, it is not yet clear whether these cultures recapitulate in vivo organ-to-organ signaling or communication. Read More

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Comparative Investigation of Fifteen Xenobiotic Metabolizing -Acetyltransferase (NAT) Homologs from Bacteria.

Appl Environ Microbiol 2021 Jul 21:AEM0081921. Epub 2021 Jul 21.

Department of Molecular Biology and Genetics, Democritus University of Thrace, Alexandroupolis, Greece.

Arylamines constitute a large group of industrial chemicals detoxified by certain bacteria through conjugation reactions catalyzed by -acetyltransferase (NAT) enzymes. NAT homologs, mostly from pathogenic bacteria, have been the subject of individual studies that do not facilitate direct comparisons. By implementing a practicable pipeline, we present comparative investigation of fifteen NAT homologs from ten bacteria, mainly bacilli, streptomycetes, and one alphaproteobacterium. Read More

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Propane-Trapping Ultramicroporous Metal-Organic Framework in the Low-Pressure Area toward the Purification of Propylene.

ACS Appl Mater Interfaces 2021 Jul 21. Epub 2021 Jul 21.

School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University, Tianjin 300350, China.

The propane (CH)-trapping adsorption behavior is considered as a potential performance to directly produce high-purity propylene (CH). Herein, we report an ultramicroporous Mn-based metal-organic framework () with a reverse CH-selective behavior in the low-pressure area. The pore structure of this material possesses more electronegative aromatic benzene rings for the stronger binding affinity to CH, and the material shows outstanding reverse ideal adsorbed solution theory (IAST) selectivity values. Read More

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Meaning and purpose in Huntington's disease: a longitudinal study of its impact on quality of life.

Ann Clin Transl Neurol 2021 Jul 20. Epub 2021 Jul 20.

Department of Physical Medicine and Rehabilitation, University of Michigan, Ann Arbor, Michigan, USA.

Objective: Previous work in Huntington's disease (HD) has shown that a sense of meaning and purpose (M&P) is positively associated with positive affect and well-being (PAW); however, it was unknown whether HD-validated patient-reported outcomes (PROs) influence this association and how M&P impacts PROs in the future. Our study was designed to examine if HD-validated PROs moderate the relationship between M&P and PAW and to evaluate if baseline M&P predicts 12- and 24-month changes in HD-validated PROs.

Methods: This was a longitudinal, multicenter study to develop several PROs (e. Read More

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Spatial Matching Selectivity and Solution Structure of Organic-Metal Hybrid to Quadruplex-Duplex Hybrid.

Angew Chem Int Ed Engl 2021 Jul 19. Epub 2021 Jul 19.

School of Chemistry, Sun Yat-Sen University, No. 135 Xingang Xi Road, CHINA.

The sequence-dependent DNA secondary structures possess structure polymorphism. To date, studies on regulated ligands mainly focus on individual DNA secondary topologies, while lack focus on quadruplex-duplex hybrids (QDHs). Here, we design an organic-metal hybrid ligand L 1 Pt(dien) , which matches and selectively binds one type of QDHs with lateral duplex stem-loop (QLDH) with high affinity, while shows poor affinity for other QDHs and individual G4 or duplex DNA. Read More

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