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... Vacuum ultraviolet (VUV) photolysis is recognized as an environmental-friendly treatment process. Nitrate (NO₃⁻) and natural organic matter (NOM) are widely present in water source. We investigated trichloronitromethane (TCNM) formation during chlorination after VUV photolysis, because TCNM is an unregulated highly toxic disinfection byproduct. In this study: (1) we found reactive nitrogen species ...
structure-activityrelationships, etc ; air; aluminum oxide; catalytic activity; humans; nitrogen; oxidation; pollution; solid wastes; sustainable development; value added; volatile organic compounds; China; Show all 13 Subjects
Abstract:
... Red mud, as a solid waste produced during the alumina production, can cause severe eco-environmental pollution and health risks to human. Therefore, the resourcing of this type of solid waste is an effective way for the sustainable development. This paper reviews the recent progress on red mud-based catalysts for the removal of typical air pollutants, such as the catalytic reduction of nitrogen ox ...
quantitative structure-activityrelationships, etc ; Gibbs free energy; air; computer simulation; hexadecane; models; prediction; regression analysis; support vector machines; van der Waals forces; China; Show all 11 Subjects
Abstract:
... Predicting the logarithm of hexadecane/air partition coefficient (L) for organic compounds is crucial for understanding the environmental behavior and fate of organic compounds and developing prediction models with polyparameter linear free energy relationships. Herein, two quantitative structure activity relationship (QSAR) models were developed with 1272 L values for the organic compounds by usi ...
structure-activityrelationships, etc ; fruits; polysaccharides; Show all 3 Subjects
Abstract:
... Zizylphus vulgaris has nearly four thousand years of planting and eating history. Zizylphus vulgaris polysaccharide is a kind of complex heteropolysaccharide. Modern pharmacological studies show that polysaccharide is one of the main functional active components in Zizylphus vulgaris fruit and has a variety of biological functions. Herein, the extraction methods of Zizylphus vulgaris polysaccharid ...
... Introducing fluoroalkyl chains into metallopolymers is a prerequisite to studying the self-organization effect of fluoroalkyl chains and their structure–property relationship. In this work, we present a fluorinated metallopolymer to build an alternating conduction-insulation “molecular fence” model synthesized by the coordination of Ru(ii) and a bis-terpyridine-end-capped-phenyl (BTP) ligand modif ...
structure-activityrelationships, etc ; anion exchange; energy; Show all 3 Subjects
Abstract:
... Ion-containing polymers have continued to be an important research focus for several decades due to their use as an electrolyte in energy storage and conversion devices. Elucidation of connections between the mesoscopic structure and multiscale dynamics of the ions and solvent remains incompletely understood. Coarse-grained modeling provides an efficient approach for exploring the structural and d ...
structure-activityrelationships, etc ; cytotoxicity; isoflavones; moieties; Show all 4 Subjects
Abstract:
... 4′-O-Methylgrynullarin 1 and its derivatives 2–4 showed preferential cytotoxicity under nutrient-deprived conditions without cytotoxicity under normal-nutrient condition, indicating that their derivatives might have the potential to lead to novel anti-cancer agents based on anti-austerity strategy. The divergent synthesis of 4′-O-methylgrynullarin derivatives using the Suzuki-Miyaura coupling reac ...
structure-activityrelationships, etc ; anthracenes; guidelines; molecular conformation; polymers; Show all 5 Subjects
Abstract:
... Anthracene diimide (ADI), as a cousin of rylene diimides, is a potential candidate for constructing n-type polymer semiconductors. However, the structure–property relationship and the manipulation of molecular ordering of newly developed ADI-based polymers have never been elucidated. Herein, three ADI polymers with different main chains and branched alkyl side chains have been prepared, and their ...
structure-activityrelationships, etc ; X-ray diffraction; phytochemicals; triterpenoids; Show all 4 Subjects
Abstract:
... Phytochemical investigation into the Diaphragma juglandis Fructus led to the isolation of four new taraxasterane-type triterpenes (1–4). The structures of 1–4 were elucidated by extensive analyses through HRESIMS, NMR and X-ray single-crystal diffraction analysis. In addition, the α-glycosidase inhibitory activities of 1–4 were evaluated and further analysis by molecular docking experiments were a ...
structure-activityrelationships, etc ; bioactive properties; organic matter; polysaccharides; Show all 4 Subjects
Abstract:
... Plant polysaccharides represent a natural source material characterized by high ubiquity, abundance and biological activities that can be utilised as organic matter in numerous manufacturing processes including pharmaceutical. The goal-oriented modification of polysaccharides by chemical reactions brings about a substantial refinement in their molecular features and biological activity. An improve ...
structure-activityrelationships, etc ; amyloid; mass spectrometry; molecular biology; Show all 4 Subjects
Abstract:
... α-Synuclein (α-Syn) amyloids in synucleinopathies are suggested to be structurally and functionally diverse, reminiscent of prion-like strains. But how the aggregation of the same precursor protein results in the formation of fibril polymorphs remains elusive. Here, we demonstrate the structure–function relationship of two polymorphs, pre-matured fibrils (PMFs) and helix-matured fibrils (HMFs), ba ...
structure-activityrelationships, etc ; Mycobacterium tuberculosis; adjuvants; immunomodulators; macrophages; polysaccharides; Show all 6 Subjects
Abstract:
... Enhancement of local nitric oxide (NO) concentration is important for the effectiveness of an adjuvant and for both innate and adaptive immunological responses. Currently, the information on the NO-inducing activities of lipoarabinomannan (LAM) glycan motifs on Mycobacterium tuberculosis (Mtb) is not possibly available. Thus, detailed studies on the structure-activity relationship of discrete LAM ...
structure-activityrelationships, etc ; antioxidant activity; antioxidants; cations; chemometrics; polysaccharides; Show all 6 Subjects
Abstract:
... The relationship between the HPLC fingerprints of Huangshui polysaccharides (HSPs) and their antioxidant activities in vitro was explored by chemometrics method for the first time. The DPPH radical and ABTS radical cation scavenging abilities and reducing power of HSPs were all diverse, those were eluted by 0.2 mol/L NaCl solution and 0.05 mol/L NaCl solution possessed stronger antioxidant activit ...
structure-activityrelationships, etc ; Bacillariophyceae; carbon dioxide; electrochemistry; geometry; spectroscopy; Show all 6 Subjects
Abstract:
... Single-atom catalysts (SACs), which are low-cost, contain earth-abundant metals, and feature two-dimensional material supports, have shown great potential for us in a wide range of electrochemical reactions, including the CO₂ reduction reaction (CO₂RR) to convert CO₂ to valuable chemicals and fuels. In recent years, substantial advances have been achieved in the preparation methodologies, with imp ...
Quynh Nhu N. Nguyen; Kay T. Xia; Yue Zhang; Nanhao Chen; Mariko Morimoto; Xiaokun Pei; Yang Ha; Jinghua Guo; Wanli Yang; Lee-Ping Wang; Robert G. Bergman; Kenneth N. Raymond; F. Dean Toste; Dean J. Tantillo
structure-activityrelationships, etc ; biomimetics; models; molecular dynamics; quantum mechanics; Show all 5 Subjects
Abstract:
... The results of quantum chemical and molecular dynamics calculations reveal that polyanionic gallium-based cages accelerate cyclization reactions of pentadienyl alcohols as a result of substrate cage interactions, preferential binding of reactive conformations of substrate/H₃O⁺ pairs, and increased substrate basicity. However, the increase in basicity dominates. Experimental structure–activity rela ...
structure-activityrelationships, etc ; absorption; chalcone; halogens; spectral analysis; transmittance; Show all 6 Subjects
Abstract:
... Optical limiting (OL) is an important application of nonlinear optics. Summarizing the structure–property relationship of organic materials is an effective means to develop superior optical limiters. In this work, two triphenylamine-based chalcone derivatives T1 and T2 with different peripheral substituent groups were synthesized to study their transient kinetics and nonlinear optical (NLO) absorp ...
structure-activityrelationships, etc ; absorption; energy; polymers; temperature; thermal stability; Show all 6 Subjects
Abstract:
... Modifying the end-capping groups in nonfullerene acceptors (NFAs) is an effective strategy for modulating their properties and that of the entire NFAs. This study reports the synthesis of a novel γ-ester-functionalized IC end-capping group (IC-γe) and its incorporation into the benzothiadiazole-fused central core, yielding isomer-free IC-γe end-capped NFAs, such as Y-IC-γe, Y-FIC-γe, and Y-ClIC-γe ...
structure-activityrelationships, etc ; models; particle size; shear strength; technology; Show all 5 Subjects
Abstract:
... In this study, we explore the structure-property relationship of sintered metal nano/microparticles from the perspective of the agglomerate size effect. Through sintering experiments and mechanical tests of Cu particle pastes with different solvents, a linear correlation between the agglomerate size in the particle paste (Lₐ) and the size of large-scale cavities in the sintered structure (Lc) is r ...
structure-activityrelationships, etc ; color; electrochemiluminescence; fluorescent dyes; organic chemistry; Show all 5 Subjects
Abstract:
... The development of rigid polyaromatic building blocks for narrowband violet fluorophores has received tremendous attention. Herein, we designed and synthesized two new triangle-shaped rigid building blocks, namely, 2,5-di-tert-butylindolo[3,2,1-jk]carbazole (tBuICz) and 2,11-di-tert-butylindolo[3,2,1-jk]carbazole-4-carbonitrile (tBuICzCN), and tethered them with different chromophores to yield a s ...
structure-activityrelationships, etc ; biomedical research; fluorescence; fluorescent dyes; sulfur; Show all 5 Subjects
Abstract:
... Real-time and sensitive detection of biothiols is the key to biomedical research and clinical diagnosis. It is necessary to develop a highly sensitive and selective fluorescent probe for the detection of biothiols. In this paper, we have developed a series of meso-arylselenium BODIPY probes for the rapid and sensitive detection of biothiols and the dual-channel discrimination of GSH and Cys/Hcy. A ...