scholarly journals A Neutral Porous Organic Polymer Host for the Recognition of Anionic Dyes in Water

2020 ◽  
Author(s):  
Whitney Ong ◽  
Ron Smaldone ◽  
Sheel Dodani
Keyword(s):  
Hydrogen Bond ◽  
Organic Polymer ◽  
Proof Of Concept ◽  
Anionic Dyes ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Anions ◽  
Starting Point ◽  
New Strategy ◽  
Neutral Polymer ◽  
Hydrogen Bond Donors

Neutral hosts for the recognition of anionic guests in water remain underdeveloped due to the inherent thermodynamic barrier for desolvation. As a new strategy to address this challenge, we have repurposed crosslinked porous organic polymers (POPs) as hosts. This polymer architecture affords a hydrophobic environment with a densely packed array of urea hydrogen bond donors to cooperatively promote anion desolvation and recognition in water. As a proof-of-concept, we demonstrate through adsorption assays that the resulting Urea-POP-1 can discriminate between structurally different dyes containing phosphonate, sulfonate, and carboxylate anions. Moreover, when compared to Methyl-POP-1, a control POP lacking hydrogen bond donors, we find that recognition is not exclusively driven by the hydrophobicity of the dyes but through selective hydrogen bonding interactions of the urea sidechains with the anionic functional groups. This starting point sets the stage to exploit the modularity of our design to build a family of neutral polymer hosts with tunable pore sizes and anion preferences for fundamental investigations and targeted applications.

scholarly journals A Neutral Porous Organic Polymer Host for the Recognition of Anionic Dyes in Water

2020 ◽  
Author(s):  
Whitney Ong ◽  
Ron Smaldone ◽  
Sheel Dodani
Keyword(s):  
Hydrogen Bond ◽  
Organic Polymer ◽  
Proof Of Concept ◽  
Anionic Dyes ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Anions ◽  
Starting Point ◽  
New Strategy ◽  
Neutral Polymer ◽  
Hydrogen Bond Donors

Neutral hosts for the recognition of anionic guests in water remain underdeveloped due to the inherent thermodynamic barrier for desolvation. As a new strategy to address this challenge, we have repurposed crosslinked porous organic polymers (POPs) as hosts. This polymer architecture affords a hydrophobic environment with a densely packed array of urea hydrogen bond donors to cooperatively promote anion desolvation and recognition in water. As a proof-of-concept, we demonstrate through adsorption assays that the resulting Urea-POP-1 can discriminate between structurally different dyes containing phosphonate, sulfonate, and carboxylate anions. Moreover, when compared to Methyl-POP-1, a control POP lacking hydrogen bond donors, we find that recognition is not exclusively driven by the hydrophobicity of the dyes but through selective hydrogen bonding interactions of the urea sidechains with the anionic functional groups. This starting point sets the stage to exploit the modularity of our design to build a family of neutral polymer hosts with tunable pore sizes and anion preferences for fundamental investigations and targeted applications.

scholarly journals Self-assembly induced luminescence of Eu3+-complexes and application in bioimaging

2021 ◽  
Author(s):  
Ping-Ru Su ◽  
Tao Wang ◽  
Pan-Pan Zhou ◽  
Xiao-Xi Yang ◽  
Xiao-Xia Feng ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Rare Earth ◽  
Luminescence Intensity ◽  
Self Assembly ◽  
Room Temperature ◽  
Molecular Motion ◽  
Proof Of Concept ◽  
Room Temperature Phosphorescence ◽  
New Strategy ◽  
Size Controlled

Abstract Design and engineering of highly efficient emitting materials with assembly-induced luminescence, such as room temperature phosphorescence (RTP) and aggregation-induced emission (AIE), have stimulated extensive efforts. Here, we propose a new strategy to obtain size-controlled Eu3+-complex nanoparticles (Eu-NPs) with self-assembly induced luminescence (SAIL) characteristics without encapsulation or hybridization. Compared with previous RTP or AIE materials, the SAIL phenomena of increased luminescence intensity and lifetime in aqueous solution for the proposed Eu-NPs are due to the combined effect of self-assembly in confining the molecular motion and shielding the water quenching. As a proof of concept, we also show that this system can be further applied in bioimaging, temperature measurement and HClO sensing. The SAIL activity of the rare-earth (RE) system proposed here offers a further step forward on the roadmap for the development of RE light conversion systems and their integration in bioimaging and therapy applications.

scholarly journals Identification of Novel Cathepsin B Inhibitors with Implications in Alzheimer’s Disease: Computational Refining and Biochemical Evaluation

Cells ◽  
2021 ◽  
Vol 10 (8) ◽  
pp. 1946
Author(s):  
Nitin Chitranshi ◽  
Ashutosh Kumar ◽  
Samran Sheriff ◽  
Veer Gupta ◽  
Angela Godinez ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Hydrogen Bond ◽  
Virtual Screening ◽  
Cathepsin B ◽  
Amyloid Β ◽  
Proteolytic Degradation ◽  
Hydrogen Bond Acceptor ◽  
Starting Point ◽  
The Brain

Amyloid precursor protein (APP), upon proteolytic degradation, forms aggregates of amyloid β (Aβ) and plaques in the brain, which are pathological hallmarks of Alzheimer’s disease (AD). Cathepsin B is a cysteine protease enzyme that catalyzes the proteolytic degradation of APP in the brain. Thus, cathepsin B inhibition is a crucial therapeutic aspect for the discovery of new anti-Alzheimer’s drugs. In this study, we have employed mixed-feature ligand-based virtual screening (LBVS) by integrating pharmacophore mapping, docking, and molecular dynamics to detect small, potent molecules that act as cathepsin B inhibitors. The LBVS model was generated by using hydrophobic (HY), hydrogen bond acceptor (HBA), and hydrogen bond donor (HBD) features, using a dataset of 24 known cathepsin B inhibitors of both natural and synthetic origins. A validated eight-feature pharmacophore hypothesis (Hypo III) was utilized to screen the Maybridge chemical database. The docking score, MM-PBSA, and MM-GBSA methodology was applied to prioritize the lead compounds as virtual screening hits. These compounds share a common amide scaffold, and showed important interactions with Gln23, Cys29, His110, His111, Glu122, His199, and Trp221. The identified inhibitors were further evaluated for cathepsin-B-inhibitory activity. Our study suggests that pyridine, acetamide, and benzohydrazide compounds could be used as a starting point for the development of novel therapeutics.

scholarly journals Pentaaqua(1H-benzimidazole-5,6-dicarboxylato-κN3)cobalt(II) pentahydrate

2009 ◽  
Vol 65 (6) ◽  
pp. m702-m702 ◽  
Author(s):  
Wen-Dong Song ◽  
Hao Wang ◽  
Shi-Jie Li ◽  
Pei-Wen Qin ◽  
Shi-Wei Hu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Organic Ligand ◽  
Octahedral Geometry ◽  
Mononuclear Complex ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral

In the title mononuclear complex, [Co(C9H4N2O4)(H2O)5]·5H2O, the CoIIatom exhibits a distorted octahedral geometry involving an N atom of a 1H-benzimidazole-5,6-dicarboxylate ligand and five water O atoms. A supramolecular network is generated through intermolecular O—H...O hydrogen-bonding interactions involving the coordinated and uncoordinated water molecules and the carboxyl O atoms of the organic ligand. An intermolecular N—H...O hydrogen bond is also observed.

Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor – a theoretical investigation

2017 ◽  
Vol 46 (15) ◽  
pp. 4960-4967 ◽  
Author(s):  
Ferdinand Groenewald ◽  
Helgard G. Raubenheimer ◽  
Jan Dillen ◽  
Catharine Esterhuysen
Keyword(s):  
Hydrogen Bond ◽  
Transition Metals ◽  
Theoretical Investigation ◽  
Gold Standard ◽  
Hydrogen Bond Acceptor ◽  
Hydrogen Bond Donors

MP2/aug-cc-pVTZ-pp calculations show that the Au(i) atom of dimethylaurate behaves as a hydrogen-bond acceptor to a range of hydrogen-bond donors.

scholarly journals Anion-Abstraction Catalysis: The Cooperative Mechanism of α-Chloroether Activation by Dual Hydrogen-Bond Donors

ACS Catalysis ◽  
2016 ◽  
Vol 6 (7) ◽  
pp. 4616-4620 ◽  
Author(s):  
David D. Ford ◽  
Dan Lehnherr ◽  
C. Rose Kennedy ◽  
Eric N. Jacobsen
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Donors

scholarly journals Identification of high-efficiency 3′GG gRNA motifs in indexed FASTA files with ngg2

2015 ◽  
Vol 1 ◽  
pp. e33 ◽  
Author(s):  
Elisha D. Roberson
Keyword(s):  
High Efficiency ◽  
Homo Sapiens ◽  
Model Organisms ◽  
Proof Of Concept ◽  
Protein Coding ◽  
C Elegans ◽  
Protein Coding Genes ◽  
Starting Point ◽  
Command Line Tool ◽  
Reference Genomes

CRISPR/Cas9 is emerging as one of the most-used methods of genome modification in organisms ranging from bacteria to human cells. However, the efficiency of editing varies tremendously site-to-site. A recent report identified a novel motif, called the 3′GG motif, which substantially increases the efficiency of editing at all sites tested inC. elegans. Furthermore, they highlighted that previously published gRNAs with high editing efficiency also had this motif. I designed a Python command-line tool, ngg2, to identify 3′GG gRNA sites from indexed FASTA files. As a proof-of-concept, I screened for these motifs in six model genomes:Saccharomyces cerevisiae,Caenorhabditis elegans,Drosophila melanogaster,Danio rerio,Mus musculus, andHomo sapiens. I also scanned the genomes of pig (Sus scrofa) and African elephant (Loxodonta africana) to demonstrate the utility in non-model organisms. I identified more than 60 million single match 3′GG motifs in these genomes. Greater than 61% of all protein coding genes in the reference genomes had at least one unique 3′GG gRNA site overlapping an exon. In particular, more than 96% of mouse and 93% of human protein coding genes have at least one unique, overlapping 3′GG gRNA. These identified sites can be used as a starting point in gRNA selection, and the ngg2 tool provides an important ability to identify 3′GG editing sites in any species with an available genome sequence.

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