U.S. flag

An official website of the United States government

Dot gov

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Https

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

PubAg

Main content area

You searched for: Subject "structure-activity relationships" Remove constraint Subject: "structure-activity relationships"
Start Over

Search

8,523  Search Results

« Previous | 1 - 20 of 8,523 |
Number of results to display per page

Search Results

1. Rational modification of hydroxy-functionalized covalent organic frameworks for enhanced photocatalytic hydrogen peroxide evolution

Author:
Hao Hu; Yinglong Tao; Di Wang; Changlai Li; Qichao Jiang; Yuexin Shi; Jian Wang; Jinping Qin; Shijian Zhou; Yan Kong
Source:
Journal of colloid and interface science 2023 v.629 pp. 750-762
ISSN:
0021-9797
Subject:
structure-activity relationships,   etc   ; absorption; aldehydes; aqueous solutions; dissociation; hydrogen peroxide; irradiation; isopropyl alcohol; light; photocatalysis; photocatalysts; tautomerization;     Show all 12 Subjects
Abstract:
... Covalent organic frameworks (COFs), a class of flexibly tunable crystalline materials, have fascinating potential in photocatalytic hydrogen peroxide (H₂O₂) evolution under visible light irradiation. However, achieving efficient catalytic activity by tuning the composition of COFs and the linkages of building blocks is still a challenge. Herein, four imine-linked COFs with different numbers of hyd ...
DOI:
10.1016/j.jcis.2022.09.111

2. Identification of novel umami peptides from Boletus edulis and its mechanism via sensory analysis and molecular simulation approaches

Author:
Shiqing Song; Jinda Zhuang; Changzhong Ma; Tao Feng; Lingyun Yao; Chi-Tang Ho; Min Sun
Source:
Food chemistry 2023 v.398 pp. 133835
ISSN:
0308-8146
Subject:
structure-activity relationships,   etc   ; Boletus edulis; food chemistry; hydrogen; hydrophobicity; molecular dynamics; monosodium glutamate; peptides; sensory evaluation; umami;     Show all 10 Subjects
Abstract:
... The study aimed to identify umami peptides from Boletus edulis and explore their umami mechanism. 421, 713 and 616 peptides identified by LC-MS/MS from control sample (CS), enzymatically extracted sample (EES) and high-pressure cooking sample (HPCS), respectively. According to molecular docking study, three potential umami peptides (DGF, KCGQ and HHYE) were chemically synthesized for sensory evalu ...
DOI:
10.1016/j.foodchem.2022.133835

3. Plant-based natural flavonoids show strong inhibition of aflatoxin production and related gene expressions correlated with chemical structure

Author:
Fei Tian; So Young Woo; Sang Yoo Lee; Su Been Park; Ju Hee Im; Hyang Sook Chun
Source:
Food microbiology 2023 v.109 pp. 104141
ISSN:
0740-0020
Subject:
structure-activity relationships,   etc   ; Aspergillus flavus; aflatoxins; biosynthesis; carcinogenicity; corn; flavonoids; food microbiology; food production; fungi; genes; metabolites; mutagens;     Show all 13 Subjects
Abstract:
... Aflatoxins are strong carcinogenic and mutagenic fungal metabolites, and aflatoxin contamination is a critical issue in agriculture and food production. Natural flavonoids can suppress aflatoxin biosynthesis; however, the structure–activity relationship remains unclear. In the present study, a total of 36 structurally related natural flavonoids were tested against the aflatoxigenic Aspergillus fla ...
DOI:
10.1016/j.fm.2022.104141

4. Graphene shell-encapsulated copper-based nanoparticles (G@Cu-NPs) effectively activate peracetic acid for elimination of sulfamethazine in water under neutral condition

Author:
Junyang Xiao; Haoran Dong; Yangju Li; Long Li; Dongdong Chu; Shuxue Xiang; Xiuzhen Hou; Qixia Dong; Shuangjie Xiao; Zilan Jin; Jiajia Wang
Source:
Journal of hazardous materials 2023 v.441 pp. 129895
ISSN:
0304-3894
Subject:
quantitative structure-activity relationships,   etc   ; copper; electron paramagnetic resonance spectroscopy; electron transfer; graphene; humic acids; nanoparticles; peracetic acid; sulfamethazine; toxicity;     Show all 10 Subjects
Abstract:
... In this study, a graphene shell-encapsulated copper-based nanoparticles (G@Cu-NPs) was prepared and employed for peracetic acid (PAA) activation. The characterization of G@Cu-NPs confirmed that the as-prepared material was composed of Cu⁰ and Cu₂O inside and encapsulated by a graphene shell. Experimental results suggested that the synthesized G@Cu-NPs could activate PAA to generate free radicals f ...
DOI:
10.1016/j.jhazmat.2022.129895

5. Natural xylose-derived carbon dots towards efficient semi-artificial photosynthesis

Author:
Zirui Wang; Yahui Zhang; Siyu Zhang; Min Ge; Huayang Zhang; Shaobin Wang; Zhijun Chen; Shujun Li; Chenhui Yang
Source:
Journal of colloid and interface science 2023 v.629 pp. 12-21
ISSN:
0021-9797
Subject:
structure-activity relationships,   etc   ; absorption; biomass; carbon; carbon dioxide; carbonization; electrochemistry; electron transfer; grana; oxidation; photosynthesis; solar radiation; synergism; thylakoids; xylose;     Show all 15 Subjects
Abstract:
... Photosynthesis by plants stores sunlight into chemicals and drives CO₂ fixation into sugars with low biomass conversion efficiency due to the unoptimized solar spectrum utilization and various chemical conversion possibilities that follow H₂O oxidation. Expanding the solar spectrum utilization and optimizing the charge transfer pathway of photosynthesis is critical to improving the conversion effi ...
DOI:
10.1016/j.jcis.2022.09.044

6. 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

7. 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

8. Ricin aptamer screening based on the QSAR model and construction of piezoresistive micro-cantilever aptasensor

Author:
Zhiwei Liu; Zhaoyang Tong; Bing Liu; Yuting Wu; Bin Du; Jiang Wang; Jianjie Xu; Chuan Gao; Shuai Liu; Wei Ma
Source:
Talanta 2023 v.252 pp. 123840
ISSN:
0039-9140
Subject:
quantitative structure-activity relationships,   etc   ; aptasensors; crystal structure; deformation; detection limit; models; mutation; oligonucleotides; ricin; synergism; systematic evolution of ligands by exponential enrichment;     Show all 11 Subjects
Abstract:
... Currently, many aptamers of different target molecules have been screened by systematic evolution of ligands by exponential enrichment (SELEX) method. However, since the crystal structure of aptamers is complicated to obtain, few studies focus on the quantitative structure activity relationship (QSAR) of aptamers. It is significant to develop a virtual screening method for aptamers based on the QS ...
DOI:
10.1016/j.talanta.2022.123840

9. 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

10. Improving the catalytic efficiency of Pseudomonas aeruginosa lipoxygenase by semi-rational design

Author:
Cuiping Pang; Song Liu; Guoqiang Zhang; Jingwen Zhou; Guocheng Du; Jianghua Li
Source:
Enzyme and microbial technology 2023 v.162 pp. 110120
ISSN:
0141-0229
Subject:
structure-activity relationships,   etc   ; Pseudomonas aeruginosa; amino acids; catalytic activity; decolorization; fatty acids; half life; hydroperoxides; industrial applications; lipoxygenases; medicine; molecular dynamics; mutants; mutation; peroxidation; van der Waals forces;     Show all 16 Subjects
Abstract:
... Lipoxygenase (LOX) catalyzes the peroxidation of unsaturated fatty acids to produce hydroperoxides, which had been widely used in food, medicine and chemical industries due to its decoloration of food and conversion of renewable oils. Thus, higher catalytic activity and stability is desired for low-cost and expanded industrial applications of LOX. To improve the catalytic activity of LOX, a mutant ...
DOI:
10.1016/j.enzmictec.2022.110120

11. Swertia chirayita: A comprehensive review on traditional uses, phytochemistry, quality assessment and pharmacology

Author:
Km Swati; Vinod Bhatt; Nitisha Sendri; Pooja Bhatt; Pamita Bhandari
Source:
Journal of ethnopharmacology 2023 v.300 pp. 115714
ISSN:
0378-8741
Subject:
structure-activity relationships,   etc   ; Scorpiones; Swertia chirayita; antimalarials; antioxidants; chemical constituents of plants; diabetes; fever; flavonoids; heart; indigenous peoples; jaundice; malaria; medicinal plants; metabolites; pharmacology; quality control; secoiridoids; spectroscopy; therapeutics; toxicity; toxicology; traditional medicine; xanthones;     Show all 24 Subjects
Abstract:
... Swertia chirayita (Roxb.) H. Karst. is a traditionally used, well-recognized medicinal plant of the family Gentianaceae with significant therapeutic potential. It has been traditionally used to cure various ailments such as fever, vomiting, jaundice, digestive disorders, heart diseases, diabetes, malaria, scorpion bite, and skin diseases. The present review emphasized the traditional uses, phytoch ...
DOI:
10.1016/j.jep.2022.115714

12. 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

13. 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

14. 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

15. 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 v.122 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 conditions, indicating that its 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 react ...
DOI:
10.1016/j.tet.2022.132931

16. Supramolecular biomaterials for enhanced cancer immunotherapy

Author:
Han Zhang; Jiafei Zhu; Tianxu Fang; Meng Li; Guojun Chen; Qian Chen
Source:
Journal of materials chemistry B 2022 v.10 no.37 pp. 7183-7193
ISSN:
2050-7518
Subject:
structure-activity relationships,   etc   ; biocompatibility; biocompatible materials; immunization;     Show all 4 Subjects
Abstract:
... Cancer immunotherapy has achieved promising clinical results. However, many limitations associated with current cancer immunotherapy still exist, including low response rates and severe adverse effects in patients. Engineering biomaterials for the delivery of immunotherapeutic reagents has been suggested to be an effective strategy to improve cancer immunotherapy. Among different biomaterials, sup ...
DOI:
10.1039/d2tb00048b

17. Effect of Chain Stereoconfiguration on Poly(3-hydroxybutyrate) Crystallization Kinetics

Author:
Maria Rosaria Caputo; Xiaoyan Tang; Andrea H. Westlie; Haritz Sardon; Eugene Y.-X. Chen; Alejandro J. Müller
Source:
Biomacromolecules 2022 v.23 no.9 pp. 3847-3859
ISSN:
1526-4602
Subject:
structure-activity relationships,   etc   ; crystallization; enantiomers; industrialization; temperature;     Show all 5 Subjects
Abstract:
... Poly(3-hydroxybutyrate) (PHB) is naturally accumulated by bacteria but can also be synthesized chemically. Its processability is limited, as it tends to degrade at temperatures above its melting temperature; hence, investigation into crystallization kinetics and morphology of PHB materials of both natural and synthetic origins is of great need and interest to get a better understanding of structur ...
DOI:
10.1021/acs.biomac.2c00682

18. 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

19. 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 v.434 no.19 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. The mechanism of 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 fibri ...
DOI:
10.1016/j.jmb.2022.167761

20. Medicinal chemical optimization of fluorescent pyrrole-based COX-2 probes

Author:
Sachin B. Wagh; Vladimir Maslivetc; James J. La Clair; Alexander Kornienko
Source:
Tetrahedron 2022 pp. 132990
ISSN:
0040-4020
Subject:
structure-activity relationships,   etc   ; fluorescence; humans; prostaglandin synthase; pyrroles;     Show all 5 Subjects
Abstract:
... Recent studies have demonstrated the ability of human prostaglandin-endoperoxide synthase 2 (COX-2) to guide the formation of fluorescent pyrroles through the Paal-Knorr reaction resulting in the discovery of a central motif. This initial discovery prompted further exploration of this motif for the design of COX-2 inhibitors through the modifications of the substituents on the pyrrole core. This e ...
DOI:
10.1016/j.tet.2022.132990