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1. Chemical, enzymatic and biological synthesis of hyaluronic acids

Author:
Li, Jingmin; Qiao, Meng; Ji, Yuan; Lin, Lei; Zhang, Xing; Linhardt, Robert J.
Source:
International journal of biological macromolecules 2020 v.152 pp. 199-206
ISSN:
0141-8130
Subject:
structure-activity relationships,   etc   ; acids; drugs; hyaluronic acid;     Show all 4 Subjects
Abstract:
... Hyaluronic acid (HA) is a major glycosaminoglycan, a family of structurally complex, linear, anionic hetero-co-polysaccharides. HA is important in various anatomical structures including the eyes, joints, heart and myriad intricate tissues, and is currently widely used in the therapeutics and cosmetics areas. The synthesis of HA of well-defined and uniform chain lengths is of major interest for th ...
DOI:
10.1016/j.ijbiomac.2020.02.214

2. Computational method for the identification of third generation activity cliffs

Author:
Stumpfe, Dagmar; Hu, Huabin; Bajorath, Jürgen
Source:
MethodsX 2020 v.7 pp. 100793
ISSN:
2215-0161
Subject:
structure-activity relationships,   etc   ; chemoinformatics; computational methodology;     Show all 3 Subjects
Abstract:
... In medicinal chemistry and chemoinformatics, activity cliffs (ACs) are defined as pairs of structurally similar compounds that are active against the same target but have a large difference in potency. Accordingly, ACs are rich in structure-activity relationship (SAR) information, which rationalizes their relevance for medicinal chemistry. For identifying ACs, a compound similarity criterion and a ...
DOI:
10.1016/j.mex.2020.100793
PubMed:
31993342
PubMed Central:
PMC6974786

3. Mechanisms and Functions of Chromosome Compartmentalization

Author:
Hildebrand, Erica M.; Dekker, Job
Source:
Trends in biochemical sciences 2020 v.45 no.5 pp. 385-396
ISSN:
0968-0004
Subject:
structure-activity relationships,   etc   ; chromatin; composite polymers; genes; separation;     Show all 5 Subjects
Abstract:
... Active and inactive chromatin are spatially separated in the nucleus. In Hi-C data, this is reflected by the formation of compartments, whose interactions form a characteristic checkerboard pattern in chromatin interaction maps. Only recently have the mechanisms that drive this separation come into view. Here, we discuss new insights into these mechanisms and possible functions in genome regulatio ...
DOI:
10.1016/j.tibs.2020.01.002

4. Total Synthesis of Casuarinin

Author:
Wakamori, Shinnosuke; Matsumoto, Shintaro; Kusuki, Reina; Ikeuchi, Kazutada; Yamada, Hidetoshi
Source:
Organic letters 2020 v.22 no.9 pp. 3392-3396
ISSN:
1523-7052
Subject:
structure-activity relationships,   etc   ; aromatic compounds; esterification; glucose; glycosides; moieties; stereoselectivity;     Show all 7 Subjects
Abstract:
... This study involves the total synthesis of casuarinin, a naturally occurring ellagitannin, in which an open-chain glucose is esterified with two (S)-hexahydroxydiphenoyl (HHDP) groups. One HHDP group incorporates a C-glycosidic bond between its benzene ring and the glucose moiety, which was constructed with complete stereoselectivity using a benzyl oxime group that opened the glucopyranose ring an ...
DOI:
10.1021/acs.orglett.0c00876

5. Structure–Electronic Property Relationships of 2D Ruddlesden–Popper Tin- and Lead-based Iodide Perovskites

Author:
Zibouche, Nourdine; Islam, M. Saiful
Source:
ACS applied materials & interfaces 2020 v.12 no.13 pp. 15328-15337
ISSN:
1944-8252
Subject:
structure-activity relationships,   etc   ; cations; electrons; iodides; lead; solar energy; tin;     Show all 7 Subjects
Abstract:
... Two-dimensional (2D) halide perovskites are receiving considerable attention for applications in photovoltaics, largely due to their versatile composition and superior environmental stability over three-dimensional (3D) perovskites, but show much lower power conversion efficiencies. Hence, further understanding of the structure–property relationships of these 2D materials is crucial for improving ...
DOI:
10.1021/acsami.0c03061

6. Semi-synthesis of a series natural flavonoids and flavonoid glycosides from scutellarin

Author:
Yan, Shiqiang; Xie, Mingxian; Wang, Yujie; Xiao, Qiang; Ding, Ning; Li, Yingxia
Source:
Tetrahedron 2020 v.76 no.8 pp. 130950
ISSN:
0040-4020
Subject:
structure-activity relationships,   etc   ; chemical reactions; flavonoids; glycosides; isolation techniques;     Show all 5 Subjects
Abstract:
... Natural flavonoids and flavonoid glycosides exist in many plants and have been demonstrated to possess various clinically relevant properties, isolating large amounts of these compounds that have striking structural similarity from plant sources needs tedious isolation techniques. These processes limited their availability in structural diversity for structure−activity relationship (SAR) studies, ...
DOI:
10.1016/j.tet.2020.130950

7. Semiquantitative Atomic Force Microscopy-Infrared Spectroscopy Analysis of Chemical Gradients in Silicone Optical Waveguides

Author:
Beebe, Jeremy M.; Swatowski, Brandon W.; Weidner, W. Ken; Shepherd, Debra A.; Reinhardt, Carl W.; Rickard, Mark A.; Meyers, Gregory F.
Source:
ACS applied materials & interfaces 2020 v.12 no.9 pp. 11287-11295
ISSN:
1944-8252
Subject:
structure-activity relationships,   etc   ; evaporation; heat; models; refractive index; silicone; spectroscopy;     Show all 7 Subjects
Abstract:
... Crossing losses in silicone optical waveguides are related to the magnitude and spatial extent of the waveguide refractive index gradient. When processing conditions are altered, the refractive index gradient can vary substantially, even when the formulation remains constant. Controlling the refractive index gradient requires control of the concentration of small molecules present within the core ...
DOI:
10.1021/acsami.0c00350

8. Hologram QSAR study on the critical micelle concentration of Gemini surfactants

Author:
Jiao, Long; Wang, Yuan; Qu, Le; Xue, Zhiwei; Ge, Yiqing; Liu, Huanhuan; Lei, Bin; Gao, Qian; Li, Mengke
Source:
Colloids and surfaces 2020 v.586 pp. 124226
ISSN:
0927-7757
Subject:
quantitative structure-activity relationships,   etc   ; micelles; models; prediction; surfactants;     Show all 5 Subjects
Abstract:
... A quantitative structure-property relationship (QSPR) study on the critical micelle concentration (CMC) of 120 Gemini surfactants was performed with hologram quantitative structure-activity relationship (HQSAR) technique. In the proposed HQSAR model, three fragment parameters, fragment distinction, fragment size and fragment length, were set to “A, B, C and D”, “7–10” and “307” respectively. Two c ...
DOI:
10.1016/j.colsurfa.2019.124226

9. Molecular Mechanism of Water Reorientation Dynamics in Dimethyl Sulfoxide Aqueous Mixtures

Author:
Zhang, Xia; Wang, Zhangtao; Chen, Zhening; Li, Hui; Zhang, Lu; Ye, Jinting; Zhang, Qiang; Zhuang, Wei
Source:
TheJournal of physical chemistry 2020 v.124 no.9 pp. 1806-1816
ISSN:
1520-5207
Subject:
structure-activity relationships,   etc   ; dimethyl sulfoxide; hydrogen bonding; models; solvation; surfactants;     Show all 6 Subjects
Abstract:
... Nonmonotonic composition dependence is often observed for numerous properties in the aqueous mixtures of small amphiphilic molecules. The molecular picture underlying this structure–activity relationship, however, remains largely elusive. We herein studied water reorientation dynamics in the aqueous mixture of dimethyl sulfoxide (DMSO), which has a significant nonmonotonic composition dependence, ...
DOI:
10.1021/acs.jpcb.0c00717

10. Allosteric transitions in hemoglobin revisited

Author:
Shibayama, Naoya
Source:
Biochimica et biophysica acta 2020 v.1864 no.2 pp. 129335
ISSN:
0304-4165
Subject:
structure-activity relationships,   etc   ; hemoglobin; humans; ligands; models; oxygen;     Show all 6 Subjects
Abstract:
... Human hemoglobin is an allosteric protein that exerts exquisite control over ligand binding through large-scale conformational changes. The two-state model without intermediates offers a simple qualitative description of the allosteric behavior of hemoglobin, as presented in textbooks. However, there is renewed interest in this topic due to recent experimental breakthroughs that show how hemoglobi ...
DOI:
10.1016/j.bbagen.2019.03.021

11. Reconstruction of low-resolution molecular structures from simulated atomic force microscopy images

Author:
Dasgupta, Bhaskar; Miyashita, Osamu; Tama, Florence
Source:
Biochimica et biophysica acta 2020 v.1864 no.2 pp. 129420
ISSN:
0304-4165
Subject:
structure-activity relationships,   etc   ; algorithms; atomic force microscopy; models; proteins;     Show all 5 Subjects
Abstract:
... Atomic Force Microscopy (AFM) is an experimental technique to study structure-function relationship of biomolecules. AFM provides images of biomolecules at nanometer resolution. High-speed AFM experiments produce a series of images following dynamics of biomolecules. To further understand biomolecular functions, information on three-dimensional (3D) structures is beneficial.We aim to recover 3D in ...
DOI:
10.1016/j.bbagen.2019.129420

12. A Metallaphotoredox Method for the Expansion of Benzyl SAR on Electron-Deficient Amines

Author:
Shea, Meghan D.; Mansoor, Umar Faruk; Hopkins, Brett A.
Source:
Organic letters 2020 v.22 no.3 pp. 1052-1055
ISSN:
1523-7052
Subject:
structure-activity relationships,   etc   ; amines; chemical reactions; moieties; organobromine compounds;     Show all 5 Subjects
Abstract:
... A metallaphotoredox reaction is described that allows for the efficient exploration of benzyl structure-activity relationships on electron-deficient amines. Typically, accessing a variety of benzyl groups on these substrates can be difficult due to the limited availability of the prerequisite building blocks, namely benzyl halides. However, the use of aryl bromides in this metallaphotoredox reacti ...
DOI:
10.1021/acs.orglett.9b04587

13. Gold(I)-promoted synthesis of a β-(1,3)-glucan hexadecasaccharide via the highly convergent strategy

Author:
Wang, Zixuan; Hua, Qingting; Yang, You
Source:
Carbohydrate research 2019 v.482 pp. 107735
ISSN:
0008-6215
Subject:
structure-activity relationships,   etc   ; gold; polysaccharides;     Show all 3 Subjects
Abstract:
... Elucidation of the structure-activity relationships of β-(1,3)-glucans is hampered by the difficulty to isolate the β-(1,3)-glucan polysaccharides from natural sources. We describe a gold(I)-promoted approach for the efficient assembly of a β-(1,3)-glucan hexadecasaccharide via the orthogonal and consecutive activation of thioglycosides and glucosyl ortho-hexynylbenzoates in a highly convergent ma ...
DOI:
10.1016/j.carres.2019.06.014

14. Author Correction: Attraction Pheromone of The Benthic Diatom Seminavis robusta: Studies on Structure-Activity Relationships

Author:
Lembke, Christine; Stettin, Daniel; Speck, Franziska; Ueberschaar, Nico; De Decker, Sam; Vyverman, Wim; Pohnert, Georg
Source:
Journal of chemical ecology 2019 v.45 no.5-6 pp. 534-535
ISSN:
0098-0331
Subject:
structure-activity relationships,   etc   ; Bacillariophyceae; pheromones;     Show all 3 Subjects
Abstract:
... The original version of this article unfortunately contained a mistake. The chemical structure of compound 6 in Fig. 1 was incorrect. The tested compound 6 in this study was (3S,8aS)-3-isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione as shown in the corrected version of Fig. 1 here. ...
DOI:
10.1007/s10886-019-01061-9

15. Measuring the passive cuticular membrane permeability of potassium with a parallel artificial membrane permeability assay and the implications for foliar nutrient formulations

Author:
He, Qingwen; Rezai, Taha
Source:
Chemical and biological technologies in agriculture 2020 v.7 no.1 pp. 4
ISSN:
2196-5641
Subject:
structure-activity relationships,   etc   ; animal models; membrane permeability; nutrients; organic matter; phospholipids; plant cuticle; potassium;     Show all 8 Subjects
Abstract:
... A modified PAMPA (parallel artificial membrane permeability assay) is proposed for evaluating the passive cuticular membrane permeability of potassium in several foliar nutrient formulations. The modified PAMPA can measure the passive permeability of ionic nutrients under fully hydrated conditions through an artificial membrane designed to more closely resemble a plant cuticle, rather than the tra ...
DOI:
10.1186/s40538-019-0166-z

16. Structural characterization and inhibition on α-glucosidase of the polysaccharides from fruiting bodies and mycelia of Pleurotus eryngii

Author:
Zheng, Xiaomin; Sun, Huiqing; Wu, Lingran; Kong, Xiangru; Song, Qiaoying; Zhu, Zhenyuan
Source:
International journal of biological macromolecules 2020 v.156 pp. 1512-1519
ISSN:
0141-8130
Subject:
structure-activity relationships,   etc   ; Pleurotus eryngii; alpha-glucosidase; enzyme activity; fruiting bodies; molecular weight; mycelium; polysaccharides;     Show all 8 Subjects
Abstract:
... The Pleurotus eryngii was chose as research subject to study the similarity and discrepancy of polysaccharides from fruiting body and mycelia, which were named as PEBP-II and PEMP-II, respectively. The purpose is to expand the production and application of Pleurotus eryngii polysaccharide. The molecular weights of PEBP-II and PEMP-II were 4.062 × 10⁶ Da and 4.189 × 10⁶ Da, respectively. The PEBP-I ...
DOI:
10.1016/j.ijbiomac.2019.11.199

17. Two-dimensional and Three-dimensional quantitative structure-activity relationship models for the degradation of organophosphate flame retardants during supercritical Water oxidation

Author:
Cheng, Zhiwen; Chen, Qincheng; Cervantes, Sheila; Tang, Qingli; Gao, Xiaoping; Tan, Yujia; Liu, Shiqiang; Ma, Yuning; Shen, Zhemin
Source:
Journal of hazardous materials 2020 v.394 pp. 121811
ISSN:
0304-3894
Subject:
quantitative structure-activity relationships,   etc   ; carbon; flame retardants; hydrophobicity; organophosphorus compounds; oxidation; polybrominated diphenyl ethers;     Show all 7 Subjects
Abstract:
... Organophosphate flame retardants (OPFRs) have been increasingly utilized as flame retardants in various fields due to the phasing out of polybrominated diphenyl ethers. To achieve a better understanding of the degradation of OPFRs undergoing supercritical water oxidation (SCWO) process, two-dimensional and three-dimensional quantitative structure-activity relationship (2D-QSAR and 3D-QSAR) models ...
DOI:
10.1016/j.jhazmat.2019.121811

18. A Simple Approach to the Toxicity Prediction of Anilines and Phenols Towards Aquatic Organisms

Author:
Muhire, Jules; Li, Bao Qiong; Zhai, Hong Lin; Li, Sha Sha; Mi, Jia Ying
Source:
Archives of environmental contamination and toxicology 2020 v.78 no.4 pp. 545-554
ISSN:
0090-4341
Subject:
quantitative structure-activity relationships,   etc   ; aquatic organisms; chemical pollutants; models; phenols; pollution; prediction; toxicity;     Show all 8 Subjects
Abstract:
... Chemicals pollution in the environment has attracted attention all over the world, and the toxicity prediction of chemical pollutants has become quite important. In this paper, we introduce a simple approach to predict the toxicity of some chemical components, in which the Tchebichef image moment (TM) method was employed to extract useful chemical information from the images of molecular structure ...
DOI:
10.1007/s00244-019-00703-z

19. Bacterial Inclusion Bodies: A Treasure Trove of Bioactive Proteins

Author:
Singhvi, Priyank; Saneja, Ankit; Srichandan, Sudeepa; Panda, Amulya K.
Source:
Trends in biotechnology 2020 v.38 no.5 pp. 474-486
ISSN:
0167-7799
Subject:
structure-activity relationships,   etc   ; biotechnology; inclusion bodies; purification methods; recombinant proteins; solubilization;     Show all 6 Subjects
Abstract:
... Recombinant proteins expressed as bacterial inclusion bodies (IBs) are now receiving tremendous attention for many diverse applications in the areas of industrial and medical biotechnology. Understanding the structure–function relationship of protein in IBs has recently created new possibilities in developing innovative isolation, solubilization, refolding, and purification processes for high-thro ...
DOI:
10.1016/j.tibtech.2019.12.011

20. Plant-derived glucomannans: Sources, preparation methods, structural features, and biological properties

Author:
Shi, Xiao-Dan; Yin, Jun-Yi; Cui, Steve W.; Wang, Qi; Wang, Shao-Yun; Nie, Shao-Ping
Source:
Trends in food science & technology 2020 v.99 pp. 101-116
ISSN:
0924-2244
Subject:
structure-activity relationships,   etc   ; Aloe; Bletilla; Dendrobium; hydrophilicity; konjac mannan; leaves; moieties; molecular weight; purification methods; roots;     Show all 11 Subjects
Abstract:
... Glucomannans (GMs) are a group of hydrophilic polysaccharides, which have been produced from different parts of natural plants. Studies on plant-derived GMs contribute to wide applications of GMs or GMs-added products that have desirable quality and health characteristics. Among those popular GMs, konjac glucomannan (KGM) and acemannan are the most famous ones that have been widely reviewed from v ...
DOI:
10.1016/j.tifs.2020.02.016