Unprecedented tunable hydrophobic effect and anion recognition triggered by AIE with Hofmeister series in water

2020 ◽  
Author(s):  
Pan Wang ◽  
Shixian Cao ◽  
Ting Yin ◽  
Xin-Long Ni
Keyword(s):  
Hydrophobic Effect ◽  
Anion Recognition ◽  
Hofmeister Series

Polypeptides Folding: Rules for the Calculation of the Backbone Dihedral Angles φ starting from the Amino Acid Sequence

2020 ◽  
Author(s):  
Michele Larocca
Keyword(s):  
Amino Acid ◽  
Amino Acid Sequence ◽  
Theoretical Approach ◽  
Polypeptide Chain ◽  
Hydrophobic Effect ◽  
Side Chain ◽  
Dihedral Angles ◽  
Mechanical Forces ◽  
Specific Chemical

<p>Protein folding is strictly related to the determination of the backbone dihedral angles and depends on the information contained in the amino acid sequence as well as on the hydrophobic effect. To date, the type of information embedded in the amino acid sequence has not yet been revealed. The present study deals with these problematics and aims to furnish a possible explanation of the information contained in the amino acid sequence, showing and reporting rules to calculate the backbone dihedral angles φ. The study is based on the development of mechanical forces once specific chemical interactions are established among the side chain of the residues in a polypeptide chain. It aims to furnish a theoretical approach to predict backbone dihedral angles which, in the future, may be applied to computational developments focused on the prediction of polypeptide structures.</p>

In Silico Prediction and Validation of Oxygen-Regulated Protein N-myc Downstream Regulated Gene 3 and Virtual Screening of Competitive Inhibitors of L-Lactate as Therapeutics

2019 ◽  
Vol 16 (6) ◽  
pp. 637-644
Author(s):  
Hongyu Cao ◽  
Yanhua Wu ◽  
Xingzhi Zhou ◽  
Xuefang Zheng ◽  
Ge Jiang
Keyword(s):  
Active Sites ◽  
Competitive Inhibition ◽  
Hydrophobic Effect ◽  
3D Structure ◽  
Amino Acid Residues ◽  
In Silico Prediction ◽  
Hypoxic Response ◽  
Drug Candidates ◽  
Competitive Inhibitors ◽  
Extracellular Regulated Protein Kinases

Background: N-myc downstream regulated gene 3 (NDRG3) is a newly discovered oxygen-regulated protein which will bind with L-Lactate in hypoxia and further activate Raf (rapidly accelerated fibrosarcoma)-ERK (extracellular regulated protein kinases) pathway, promoting cell growth and angiogenesis. Methods: Competitive inhibition on the binding of NDRG3 and L-Lactate may be potentially a useful strategy for the repression of hypoxic response mediated by NDRG3. The threedimensional (3D) structure of NDRG3 was built by using homology modeling for its crystal structure was not available. Then, L-Lactate was docked into NDRG3, from which we knew it bound with amino acid residues Gln69, His183, Asn189, Ala72 and Pro66 of NDRG3 in the most possible active sites. Approximately 3000 compounds have been virtually screened and the 6 topranked compounds were selected as reference molecules to analyze their interaction relationships, which illustrated that some of them might form electrostatic interaction with Glu70 and Asp187, π-&π stack with Phe75 and Tyr180, hydrogen bonds with Gly71 and Asn189, hydrophobic effect with Ala72 and Ile184. Results: Novel molecules were designed through structural optimization of the 6 top-ranked compounds and subsequently their ADMET properties were predicted. Conclusion: These molecules may be potential drug candidates for the suppression of hypoxic response mediated by NDRG3 and targeted therapy for hypoxia-induced diseases.

scholarly journals The Effect of Hydroxyl on the Superhydrophobicity of Dodecyl Methacrylate (LMA) Coated Fabrics through Simple Dipping-Plasma Crosslinked Method

Coatings ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1263
Author(s):  
Liyun Xu ◽  
Yu Zhang ◽  
Ying Guo ◽  
Ruiyun Zhang ◽  
Jianjun Shi ◽  
...  
Keyword(s):  
Thermoplastic Polyurethane ◽  
Hydrophobic Effect ◽  
Surface Hydrophobicity ◽  
Contact Angles ◽  
Binding Property ◽  
Interesting Phenomenon ◽  
Water Contact ◽  
Capacitively Coupled ◽  
Pet Fabric ◽  
Dodecyl Methacrylate

In order to obtain stable superhydrophobicity, suitable hydrophobic treatment agents should be selected according to different material properties. In this paper, cotton and poly(ethylene terephthalate) (PET) fabrics were respectively coated with dodecyl methacrylate (LMA) via argon combined capacitively coupled plasma (CCP), and the surface hydrophobicity and durability of the treated cotton and polyester fabrics are also discussed. An interesting phenomenon happened, whereby the LMA-coated cotton fabric (Cotton-g-LMA) had better water repelling and mechanical durability properties than LMA-coated PET fabric (PET-g-LMA), and LMA-coated hydroxyl-grafted PET fabrics (PET fabrics were successively coated with polyethylene glycol (PEG) and LMA, PET-g-PEG & LMA) had a similar performance to cotton fabrics. The water contact angles of Cotton-g-LMA, PET-g-LMA and PET-g-PEG & LMA were 156°, 153° and 155°, respectively, and after 45 washing cycles or 1000 rubbing cycles, the corresponding water contact angles decreased to 145°, 88°, 134° and 146°, 127° and 143°, respectively. Additionally, thermoplastic polyurethane (TPU) and polyamides-6 (PA6) fabrics all exhibited the same properties as the PET fabric. Therefore, the grafting of hydroxyl can improve the hydrophobic effect of LMA coating and the binding property between LMA and fabrics effectively, without changing the wearing comfort.

scholarly journals Tripodal, Squaramide-Based Ion Pair Receptor for Effective Extraction of Sulfate Salt

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2751
Author(s):  
Damian Jagleniec ◽  
Marcin Wilczek ◽  
Jan Romański
Keyword(s):  
Ion Pairs ◽  
Binding Mode ◽  
Selective Extraction ◽  
Ion Pair ◽  
Hofmeister Series ◽  
Sulfate Salt ◽  
Lower Affinity ◽  
High Affinity ◽  
Binding Domains ◽  
Hydrated Sulfate

Combining three features—the high affinity of squaramides toward anions, cooperation in ion pair binding and preorganization of the binding domains in the tripodal platform—led to the effective receptor 2. The lack of at least one of these key elements in the structures of reference receptors 3 and 4 caused a lower affinity towards ion pairs. Receptor 2 was found to form an intramolecular network in wet chloroform, which changed into inorganic–organic associates after contact with ions and allowed salts to be extracted from an aqueous to an organic phase. The disparity in the binding mode of 2 with sulfates and with other monovalent anions led to the selective extraction of extremely hydrated sulfate anions in the presence of more lipophilic salts, thus overcoming the Hofmeister series.

A Halogen-Bonding Bis-triazolium Rotaxane for Halide-Selective Anion Recognition

2014 ◽  
Vol 21 (4) ◽  
pp. 1660-1665 ◽  
Author(s):  
Benjamin R. Mullaney ◽  
Benjamin E. Partridge ◽  
Paul D. Beer
Keyword(s):  
Anion Recognition ◽  
Halogen Bonding
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