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1. Insight into the mechanisms of trichloronitromethane formation by vacuum ultraviolet: QSAR model and FTICR-MS analysis

Author:
Xiaojun Chen; Yangtao Wu; Weiqiu Zhang; Lingjun Bu; Shumin Zhu; Da Sheng; Shiqing Zhou; John C. Crittenden
Source:
Journal of environmental sciences (China) 2023 v.125 pp. 215-222
ISSN:
1001-0742
Subject:
quantitative structure-activity relationships,   etc   ; bicarbonates; byproducts; chlorides; chlorination; chloropicrin; disinfection; models; nitrates; organic matter; pH; photolysis; reactive nitrogen species; risk; toxicity; China;     Show all 16 Subjects
Abstract:
... 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 ...
DOI:
10.1016/j.jes.2021.11.023

2. Red mud-based catalysts for the catalytic removal of typical air pollutants: A review

Author:
Jiawei Chen; Yao Wang; Zhiming Liu
Source:
Journal of environmental sciences (China) 2023 v.127 pp. 628-640
ISSN:
1001-0742
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.jes.2022.06.027

3. Novel quantitative structure activity relationship models for predicting hexadecane/air partition coefficients of organic compounds

Author:
Ya Wang; Weihao Tang; Zijun Xiao; Wenhao Yang; Yue Peng; Jingwen Chen; Junhua Li
Source:
Journal of environmental sciences (China) 2023 v.124 pp. 98-104
ISSN:
1001-0742
Subject:
quantitative structure-activity relationships,   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 ...
DOI:
10.1016/j.jes.2021.10.033

4. Extraction, structural characteristics and activities of Zizylphus vulgaris polysaccharides

Author:
Junchi Li; Yumin Fan; Gangliang Huang; Hualiang Huang
Source:
Industrial crops and products 2022 v.178 pp. 114675
ISSN:
0926-6690
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.indcrop.2022.114675

5. An alternating conduction–insulation “molecular fence” model from fluorinated metallopolymers

Author:
Kai Tu; Jing He; Shuaijie Chen; Cheng Liu; Jiannan Cheng; Enjie He; Youyong Li; Lifen Zhang; Haiming Zhang; Zhenping Cheng
Source:
Chemical communications 2022 v.58 no.35 pp. 5383-5386
ISSN:
1364-548X
Subject:
structure-activity relationships,   etc   ; ligands; models;     Show all 3 Subjects
Abstract:
... 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 ...
DOI:
10.1039/d2cc00826b

6. Coarse-Grained Modeling of Ion-Containing Polymers

Author:
Zhenghao Zhu; Xubo Luo; Stephen J. Paddison
Source:
Chemical reviews 2022 v.122 no.12 pp. 10710-10745
ISSN:
1520-6890
Subject:
structure-activity relationships,   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 ...
DOI:
10.1021/acs.chemrev.1c00913

7. Structure-activity relationship study of 4′-O-methylgrynullarin derivatives for the development of novel anticancer agents based on anti-austerity strategy

Author:
Nguyen Ngoc Thanh Luan; Takuya Okada; Ruka Arata; Lanke Prudhvi; Moe Miyaguchi; Yuri Kodama; Suresh Awale; Naoki Toyooka
Source:
Tetrahedron 2022 pp. 132931
ISSN:
0040-4020
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.tet.2022.132931

8. Structural Engineering of Anthracene Diimide Polymers for Molecular Ordering Manipulation

Author:
Dandan Tu; Yu Qiao; Yongfeng Ni; Xin Guo; Can Li
Source:
Macromolecules 2022 v.55 no.10 pp. 4102-4110
ISSN:
1520-5835
Subject:
structure-activity relationships,   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 ...
DOI:
10.1021/acs.macromol.1c02595

9. New taraxasterane-type triterpenes from Diaphragma juglandis Fructus

Author:
Jin-Yan Tan; Yan-Gang Cheng; Jian-Li Li; Hai-Qin Ren; Hui Li; Yu-Rong Huang; Yuan-Biao Qiao; Qing-Shan Li; Ying-Li Wang
Source:
Tetrahedron letters 2022 v.100 pp. 153868
ISSN:
0040-4039
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.tetlet.2022.153868

10. Synthesis, molecular features and biological activities of modified plant polysaccharides

Author:
Shuvam Mukherjee; Subrata Jana; Sadhana Khawas; Jintawee Kicuntod; Manfred Marschall; Bimalendu Ray; Sayani Ray
Source:
Carbohydrate polymers 2022 v.289 pp. 119299
ISSN:
0144-8617
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.carbpol.2022.119299

11. α-Synuclein Aggregation Intermediates form Fibril Polymorphs with Distinct Prion-like Properties

Author:
Surabhi Mehra; Sahil Ahlawat; Harish Kumar; Debalina Datta; Ambuja Navalkar; Nitu Singh; Komal Patel; Laxmikant Gadhe; Pradeep Kadu; Rakesh Kumar; Narendra N. Jha; Arunima Sakunthala; Ajay S. Sawner; Ranjith Padinhateeri; Jayant B. Udgaonkar; Vipin Agarwal; Samir K. Maji
Source:
Journal of molecular biology 2022 pp. 167761
ISSN:
0022-2836
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.jmb.2022.167761

12. Discovery of nitric oxide-inducing activities of synthetic LAM glycan motifs prepared by scalable rapid syntheses

Author:
Nutchapong Suwanwong; Jaruwan Chatwichien; Kittipong Chainok; Somsak Ruchirawat; Siwarutt Boonyarattanakalin
Source:
Carbohydrate polymers 2022 pp. 119637
ISSN:
0144-8617
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.carbpol.2022.119637

13. Structure-activity relationship of antioxidant polysaccharides from Huangshui based on the HPLC fingerprint combined with chemometrics methods

Author:
Jiaying Huo; Ziyan Wu; Hu Zhao; Weizheng Sun; Jihong Wu; Mingquan Huang; Jinglin Zhang; Zhenhua Wang; Baoguo Sun
Source:
Lebensmittel-Wissenschaft + Technologie 2022 v.159 pp. 113201
ISSN:
0023-6438
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.lwt.2022.113201

14. Mechanistic understanding and design of non-noble metal-based single-atom catalysts supported on two-dimensional materials for CO₂ electroreduction

Author:
Ya Huang; Faisal Rehman; Mohsen Tamtaji; Xuning Li; Yanqiang Huang; Tao Zhang; Zhengtang Luo
Source:
Journal of materials chemistry A 2022 v.10 no.11 pp. 5813-5834
ISSN:
2050-7496
Subject:
structure-activity relationships,   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 ...
DOI:
10.1039/d1ta08337f

15. Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages

Author:
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
Source:
Journal of the American Chemical Society 2022 v.144 no.25 pp. 11413-11424
ISSN:
1520-5126
Subject:
structure-activity relationships,   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 ...
DOI:
10.1021/jacs.2c04179

16. Study on Excited State Kinetics and Optical Limiting Performance of Triphenylamine-Based Chalcone Derivatives: Effect of the Molecular π-Conjugated Structure

Author:
Jidong Jia; Yu Fang; Xingzhi Wu; Xueru Zhang; Yuxiao Wang; Junyi Yang; Yinglin Song
Source:
Journal of physical chemistry 2022 v.126 no.17 pp. 3327-3337
ISSN:
1520-5207
Subject:
structure-activity relationships,   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 ...
DOI:
10.1021/acs.jpcb.2c00634

17. γ-Ester-Functionalized 1,1-Dicyanomethylene-3-indanone End-Capped Nonfullerene Acceptors for High-Performance, Annealing-Free Organic Solar Cells

Author:
Seunglok Lee; Geunhyung Park; Mingyu Jeong; Byongkyu Lee; Seonghun Jeong; Jeewon Park; Yongjoon Cho; Seung Man Noh; Changduk Yang
Source:
ACS applied materials & interfaces 2022 v.14 no.29 pp. 33614-33625
ISSN:
1944-8252
Subject:
structure-activity relationships,   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 ...
DOI:
10.1021/acsami.2c08370

18. Approaching the structure-property relationship of sintered metal nano/microparticles from the perspective of the agglomerate size effect

Author:
Guannan Yang; Haiqi Lai; Wei Lin; Jing Tong; Zhen Peng; Jun Cao; Jiye Luo; Yu Zhang; Chengqiang Cui
Source:
Powder technology 2022 v.399 pp. 117254
ISSN:
0032-5910
Subject:
structure-activity relationships,   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 ...
DOI:
10.1016/j.powtec.2022.117254

19. Indolo[3,2,1-jk]carbazole-Derived Narrowband Violet–Blue Fluorophores: Tuning the Optical and Electroluminescence Properties by Chromophore Juggling

Author:
Rajendra Kumar Konidena; Seyoung Oh; Seokwoo Kang; Sang-Shin Park; Hayoon Lee; Jongwook Park
Source:
Journal of organic chemistry 2022 v.87 no.10 pp. 6668-6679
ISSN:
1520-6904
Subject:
structure-activity relationships,   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 ...
DOI:
10.1021/acs.joc.2c00322

20. Real-time, sensitive and simultaneous detection of GSH and Cys/Hcy by 8-substituted phenylselenium BODIPYs: a structure–activity relationship

Author:
Yuan Mei; Qin-Hua Song
Source:
Journal of materials chemistry B 2022 v.10 no.31 pp. 6009-6017
ISSN:
2050-7518
Subject:
structure-activity relationships,   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 ...
DOI:
10.1039/d2tb01189a