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1. Ligand compatibility of salacinol-type α-glucosidase inhibitors toward the GH31 family

Author:
Ishikawa, Fumihiro; Hirano, Aiko; Yoshimori, Yuuto; Nishida, Kana; Nakamura, Shinya; Takashima, Katsuki; Marumoto, Shinsuke; Ninomiya, Kiyofumi; Nakanishi, Isao; Xie, Weijia; Morikawa, Toshio; Muraoka, Osamu; Tanabe, Genzoh
Source:
RSC advances 2021 v.11 no.6 pp. 3221-3225
ISSN:
2046-2069
Subject:
structure-activity relationships,   etc   ; ; humans; ligands; stereochemistry;     Show all 5 Subjects
Abstract:
... We show that salacinol-type α-glucosidase inhibitors are ligand-compatible with the GH 31 family. Salacinol and its 3′-O-benzylated analogs inhibit human lysosomal α-glucosidase at submicromolar levels. Simple structure-activity relationship studies reveal that the salacinol side-chain stereochemistry significantly influences binding to GH31 α-glucosidases. ...
DOI:
10.1039/d0ra10038b

2. DFT insights into the hydrodenitrogenation mechanism of quinoline catalyzed by different Ni-promoted MoS2 edge sites: Effect of the active phase morphology

Author:
Zheng, Peng; Xiao, Chengkun; Song, Shaotong; Duan, Aijun; Xu, Chunming
Source:
Journal of hazardous materials 2021 v.411 pp. 125127
ISSN:
0304-3894
Subject:
structure-activity relationships,   etc   ; density functional theory; hydrogenation; quinoline;     Show all 4 Subjects
Abstract:
... Density functional theory calculations are performed to investigate the hydrodenitrogenation (HDN) mechanism of quinoline over different Ni-promoted MoS₂ edges. Based on the calculations, the hydrogenation and ring-opening reaction pathways are explored systematically, and the structure-activity relationship of different active sites is discussed in detail. In the hydrogenation reaction process, t ...
DOI:
10.1016/j.jhazmat.2021.125127

3. Development of classification models for predicting inhibition of mitochondrial fusion and fission using machine learning methods

Author:
Tang, Weihao; Chen, Jingwen; Hong, Huixiao
Source:
Chemosphere 2021 v.273 pp. 128567
ISSN:
0045-6535
Subject:
quantitative structure-activity relationships,   etc   ; mitochondria; models; regression analysis;     Show all 4 Subjects
Abstract:
... Mitochondrial fusion and fission are processes to maintain mitochondrial function when cells respond to environment stresses. Disruption of mitochondrial fusion and fission influences cell health and can cause adverse events such as neurodegenerative disorders. It is critical to identify environmental chemicals that can disrupt mitochondrial fusion and fission. However, experimentally testing all ...
DOI:
10.1016/j.chemosphere.2020.128567

4. A QSPR model for estimating Henry’s law constant of H2S in ionic liquids by ELM algorithm

Author:
Kang, Xuejing; Lv, Zuopeng; Zhao, Yongsheng; Chen, Zhongbing
Source:
Chemosphere 2021 v.269 pp. 128743
ISSN:
0045-6535
Subject:
quantitative structure-activity relationships,   etc   ; algorithms; data collection; surface area; temperature;     Show all 5 Subjects
Abstract:
... Ionic liquids (ILs) as green solvents have been studied in the application of gas sweetening. However, it is a huge challenge to obtain all the experimental values because of the high costs and generated chemical wastes. This study pioneered a quantitative structure−property relationship (QSPR) model for estimating Henry’s law constant (HLC) of H₂S in ILs. A dataset consisting of the HLC data of H ...
DOI:
10.1016/j.chemosphere.2020.128743

5. Site-Specific Photochemical Desaturation Enables Divergent Syntheses of Illicium Sesquiterpenes

Author:
Shen, Yang; Li, Linbin; Xiao, Xiaoxia; Yang, Sihan; Hua, Yuhui; Wang, Yinglu; Zhang, Yun-wu; Zhang, Yandong
Source:
Journal of the American Chemical Society 2021 v.143 no.8 pp. 3256-3263
ISSN:
1520-5126
Subject:
structure-activity relationships,   etc   ; Illicium; bioactive properties; olefin; photochemistry; sesquiterpenoids;     Show all 6 Subjects
Abstract:
... Desaturation of unactivated alkanes remains a challenging yet desirable strategy to make olefins. The Illicium sesquiterpenes usually possess highly oxygenated cage-like architectures, and some of them exhibit prominent neurotrophic effects. Here, we disclose a unique photochemical desaturation strategy for the efficient, highly stereocontrolled total syntheses of five Illicium sesquiterpenes from ...
DOI:
10.1021/jacs.1c00525

6. Synthetic and natural MOR zeolites as high-capacity adsorbents for the removal of nitrous oxide

Author:
Yamashita, Keita; Liu, Zhendong; Iyoki, Kenta; Chen, Ching-Tien; Miyagi, Shoko; Yanaba, Yutaka; Yamauchi, Yusuke; Okubo, Tatsuya; Wakihara, Toru
Source:
Chemical communications 2021 v.57 no.11 pp. 1312-1315
ISSN:
1364-548X
Subject:
structure-activity relationships,   etc   ; adsorbents; adsorption; nitrous oxide; zeolites;     Show all 5 Subjects
Abstract:
... N₂O is typically present as a trace gas in chemical processes, but its emission causes serious environmental issues. We herein demonstrate that ion-exchanged mordenite zeolites (framework code: MOR) can exhibit high capacities for N₂O adsorption under ambient conditions. In particular, a natural MOR zeolite gives an adsorption capacity as high as 0.34 mmol-N₂O per g-zeolite (1 atm, 25 °C), represe ...
DOI:
10.1039/d0cc07511f

7. Tuning p-Si(111) Photovoltage via Molecule|Semiconductor Electronic Coupling

Author:
Boucher, Dylan G.; Kearney, Kara; Ertekin, Elif; Rose, Michael J.
Source:
Journal of the American Chemical Society 2021 v.143 no.6 pp. 2567-2580
ISSN:
1520-5126
Subject:
structure-activity relationships,   etc   ; anthracenes; electrochemistry; paraquat; semiconductors; silicon;     Show all 6 Subjects
Abstract:
... Photoelectrochemical (PEC) device efficiency depends heavily on the energetics and band alignment of the semiconductor|overlayer junction. Exerting energetic control over these junctions via molecular functionalization is an extremely attractive strategy. Herein we report a study of the structure–function relationship between chemically functionalized pSi(111) and the resulting solar fuels perform ...
DOI:
10.1021/jacs.0c12075

8. Visible light photocatalysis in the late-stage functionalization of pharmaceutically relevant compounds

Author:
Cannalire, Rolando; Pelliccia, Sveva; Sancineto, Luca; Novellino, Ettore; Tron, Gian Cesare; Giustiniano, Mariateresa
Source:
Chemical Society reviews 2021 v.50 no.2 pp. 766-897
ISSN:
1460-4744
Subject:
structure-activity relationships,   etc   ; drugs; light; literature; moieties; photocatalysis; protocols; society;     Show all 8 Subjects
Abstract:
... The late stage functionalization (LSF) of complex biorelevant compounds is a powerful tool to speed up the identification of structure–activity relationships (SARs) and to optimize ADME profiles. To this end, visible-light photocatalysis offers unique opportunities to achieve smooth and clean functionalization of drugs by unlocking site-specific reactivities under generally mild reaction condition ...
DOI:
10.1039/d0cs00493f

9. α-glucosidase inhibitory pentacyclic triterpenoids from the leaves of Cleistocalyx conspersipunctatus

Author:
Du, Haifang; Li, Hanxiang; Wu, Ping; Wang, Chen; Xue, Jinghua; Wei, Xiaoyi
Source:
Phytochemistry letters 2021 v.41 pp. 109-113
ISSN:
1874-3900
Subject:
structure-activity relationships,   etc   ; leaves; plant biochemistry; spectral analysis; triterpenoids;     Show all 5 Subjects
Abstract:
... Five new pentacyclic triterpenoids, 6α-hydroxyursolic acid (1), 6α-hydroxycorosolic acid (2), 6-oxo-maslinic acid (3), 6-oxo-δ-maslinic acid (4), and 6-oxo-alphitolic acid (5), along with 15 known analogues were isolated from the leaves of Cleistocalyx conspersipunctatus. Their structures were elucidated by spectroscopic analysis. Compound 1 displayed better α-glucosidase inhibitory activity (IC₅₀ ...
DOI:
10.1016/j.phytol.2020.11.005

10. Synthetic Studies on Selective, Proapoptotic Isomalabaricane Triterpenoids Aided by Computational Techniques

Author:
Boyko, Yaroslav D.; Huck, Christopher J.; Ning, Shang; Shved, Alexander S.; Yang, Cheng; Chu, Tiffany; Tonogai, Emily J.; Hergenrother, Paul J.; Sarlah, David
Source:
Journal of the American Chemical Society 2021 v.143 no.4 pp. 2138-2155
ISSN:
1520-5126
Subject:
structure-activity relationships,   etc   ; apoptosis; cytotoxicity; neoplasm cells; triterpenoids;     Show all 5 Subjects
Abstract:
... The isomalabaricanes comprise a large family of marine triterpenoids with fascinating structures that have been shown to be selective and potent apoptosis inducers in certain cancer cell lines. In this article, we describe the successful total syntheses of the isomalabaricanes stelletin A, stelletin E, and rhabdastrellic acid A, as well as the development of a general strategy to access other natu ...
DOI:
10.1021/jacs.0c12569

11. Recent progress in the research of Angelica sinensis (Oliv.) Diels polysaccharides: extraction, purification, structure and bioactivities

Author:
Hou, Chunyan; Yin, Mingsong; Lan, Ping; Wang, Huiru; Nie, Hui; Ji, Xiaolong
Source:
Chemical and biological technologies in agriculture 2021 v.8 no.1 pp. 13
ISSN:
2196-5641
Subject:
structure-activity relationships,   etc   ; Angelica sinensis; agriculture; antioxidants; herbal medicines; plant biochemistry; polysaccharides; therapeutics;     Show all 8 Subjects
Abstract:
... The root of Angelica sinensis (Oliv.) Diels, a well-known Chinese herbal medicine, has been used historically as hematopoietic and anti-inflammatory agents for thousands of years. Recent phytochemistry and pharmacological studies have proved that polysaccharides are one of the major active ingredients in A. sinensis. It has been demonstrated that ASPs (A. sinensis polysaccharides) had various impo ...
DOI:
10.1186/s40538-021-00214-x

12. Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

Author:
Mustafa, Majid; Wang, Huijiao; Lindberg, Richard H.; Fick, Jerker; Wang, Yujue; Tysklind, Mats
Source:
Frontiers of environmental science & engineering 2021 v.15 no.5 pp. 106
ISSN:
2095-2201
Subject:
quantitative structure-activity relationships,   etc   ; drugs; environmental science; models; oxidation; ozonation; ozone;     Show all 7 Subjects
Abstract:
... The abatements of 89 pharmaceuticals in secondary effluent by ozonation and the electro-peroxone (E-peroxone) process were investigated. Based on the results, a quantitative structure-activity relationship (QSAR) model was developed to explore relationship between chemical structure of pharmaceuticals and their oxidation rates by ozone. The orthogonal projection to latent structure (OPLS) method w ...
DOI:
10.1007/s11783-021-1394-6

13. Mechanistic elucidation of the oral pungency of capsaicin-related dietary components: Spatial structural insights

Author:
Tao, Wenwen; Li, Qingyao; Chen, Kexian; Feng, Ling; Li, Zuguang
Source:
Food chemistry 2021 v.353 pp. 129429
ISSN:
0308-8146
Subject:
quantitative structure-activity relationships,   etc   ; area; capsaicin; design; food chemistry; moieties; pharmacology;     Show all 7 Subjects
Abstract:
... The mechanistic insights into the oral pungency of capsaicin-related dietary components have been elucidated from the spatial structural perspectives by establishing statistically significant and highly predictive three-dimensional quantitative structure–property relationship models. Our results visualized the possible favorable and unfavorable steric and electrostatic interactions with the pungen ...
DOI:
10.1016/j.foodchem.2021.129429

14. Pickering emulsions as a platform for structures design: cutting-edge strategies to engineer digestibility

Author:
Santos, Tatiana Porto; Okuro, Paula Kiyomi; Cunha, Rosiane Lopes
Source:
Food hydrocolloids 2021 v.116 pp. 106645
ISSN:
0268-005X
Subject:
structure-activity relationships,   etc   ; absorption; desorption; digestibility; digestive tract; energy; functional foods; hydrocolloids; lipid metabolism; physiological response;     Show all 10 Subjects
Abstract:
... The high-stability associated with the high desorption energy of the particles at the interface is the well-known technological quality of Pickering emulsions. A further exploration territory is the tuning of the bio-functionalities of these emulsions, considering the fundamental biological process of lipid digestion. Regardless of the desired purpose, whether the control of lipid digestion or rel ...
DOI:
10.1016/j.foodhyd.2021.106645

15. Extraction methods and activities of natural glucans

Author:
Yang, Wenjian; Huang, Gangliang
Source:
Trends in food science & technology 2021 v.112 pp. 50-57
ISSN:
0924-2244
Subject:
structure-activity relationships,   etc   ; food industry; food science; glucans; medicine; research and development; supply balance; technology;     Show all 8 Subjects
Abstract:
... It is reported that natural glucan has many physiological and biological activities based on its special chemical structure.However, the structure-activity relationship of natural glucan is still unclear. This review discussed the extraction, activities and chemical properties of natural glucans.Natural glucan has many powerful biological activities. Natural glucan is considered as a new type of n ...
DOI:
10.1016/j.tifs.2021.03.025

16. UV-light promoted formation of boron nitride-fullerene composite and its photodegradation performance for antibiotics under visible light irradiation

Author:
Guo, Yong; Yan, Congcong; Guo, Ying; Ji, Xin
Source:
Journal of hazardous materials 2021 v.410 pp. 124628
ISSN:
0304-3894
Subject:
quantitative structure-activity relationships,   etc   ; adsorption; boron; irradiation; photocatalysts; photolysis; surface area; toxicity; ultraviolet radiation;     Show all 9 Subjects
Abstract:
... A series of C₆₀/BN composites have been synthesized, which can efficiently photodegrade TC under visible-light irradiation. Compared with C₆₀/BN-D6 and C₆₀/BN-V6 synthesized under dark and visible-light irradiation, C₆₀/BN-U6 synthesized under UV-light irradiation has the largest adsorption and photodegradation performance for TC under visible-light irradiation. FTIR and XPS characterizations sugg ...
DOI:
10.1016/j.jhazmat.2020.124628

17. Suspect screening of environmental contaminants by UHPLC-HRMS and transposable Quantitative Structure-Retention Relationship modelling

Author:
Bride, Eloi; Heinisch, Sabine; Bonnefille, Bénilde; Guillemain, Céline; Margoum, Christelle
Source:
Journal of hazardous materials 2021 v.409 pp. 124652
ISSN:
0304-3894
Subject:
quantitative structure-activity relationships,   etc   ; acetonitrile; geometry; mass spectrometry; models; pollution; solutes; ultra-performance liquid chromatography;     Show all 8 Subjects
Abstract:
... A Quantitative Structure-Retention Relationship (QSRR) model is proposed and aims at increasing the confidence level associated to the identification of organic contaminants by Ultra-High Performance Liquid Chromatography hyphenated to High Resolution Mass Spectrometry (UHPLC-HRMS) in environmental samples under a suspect screening approach. The model was built from a selection of 8 easily accessi ...
DOI:
10.1016/j.jhazmat.2020.124652

18. Relationship between zeolite structure and capture capability for radioactive cesium and strontium

Author:
Kwon, Songhyeon; Kim, Chaehoon; Han, Eunhye; Lee, Hoin; Cho, Hae Sung; Choi, Minkee
Source:
Journal of hazardous materials 2021 v.408 pp. 124419
ISSN:
0304-3894
Subject:
structure-activity relationships,   etc   ; X-ray diffraction; cesium radioisotopes; ion exchange; ligands; strontium; zeolites;     Show all 7 Subjects
Abstract:
... Zeolites are widely used for capturing radioactive Cs⁺ and Sr²⁺, but the important structural factors determining their performance have not been clearly understood. To investigate the structure-property relationship, we prepared thirteen zeolites with various structures and Si/Al ratios. Ion-exchange experiments revealed that Cs⁺ exhibited an enhanced affinity to zeolites with high Si/Al ratios, ...
DOI:
10.1016/j.jhazmat.2020.124419

19. Review and Perspectives for Effective Solutions to Grand Challenges of Energy and Fuels Technologies via Novel Deep Eutectic Solvents

Author:
Atilhan, Mert; Aparicio, Santiago
Source:
Energy & fuels 2021 v.35 no.8 pp. 6402-6419
ISSN:
1520-5029
Subject:
structure-activity relationships,   etc   ; biodegradability; biodiesel; desulfurization; energy; green chemistry; toxicity; water treatment;     Show all 8 Subjects
Abstract:
... Sustainable technologies applied to energy-related applications should develop a pivotal role over the next decades. Therefore, the development of new materials for old processes has merged as a central research line lately. Deep eutectic solvents (DESs) have been recently considered alternative and economic task-specific solvents for many chemical and environmental processes. The low-cost product ...
DOI:
10.1021/acs.energyfuels.1c00303

20. Polarizability and aromaticity index govern AhR-mediated potencies of PAHs: A QSAR with consideration of freely dissolved concentrations

Author:
Wang, Ying; Yang, Xianhai; Zhang, Songyan; Guo, Tai L.; Zhao, Bin; Du, Qiong; Chen, Jingwen
Source:
Chemosphere 2021 v.268 pp. 129343
ISSN:
0045-6535
Subject:
quantitative structure-activity relationships,   etc   ; ; aryl hydrocarbon receptors; bioavailability; computer simulation; humans; luciferase; quantum mechanics; toxicity;     Show all 9 Subjects
Abstract:
... Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous environmental pollutants associated with adverse human effects including cancer, and the aryl hydrocarbon receptor (AhR) is a key ligand-activated transcription factor mediating their toxicity. However, there is presently a lack of data on AhR potencies of PAHs. Simple, transparent, interpretable and predictive quantitative structure–activity ...
DOI:
10.1016/j.chemosphere.2020.129343