scholarly journals Bimodal supramolecular functionalization of carbon nanotubes triggered by covalent bond formation

2017 ◽  
Vol 8 (3) ◽  
pp. 1927-1935 ◽  
Author(s):  
Sofía Leret ◽  
Yann Pouillon ◽  
Santiago Casado ◽  
Cristina Navío ◽  
Ángel Rubio ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Bond Formation ◽  
Covalent Bond ◽  
Electronic Interaction ◽  
Naphthalene Diimide ◽  
Covalent Bond Formation ◽  
Functionalization Of Carbon Nanotubes

We describe naphthalene diimide–SWNT supramolecular hybrids in which the topology, the degree of functionalization, and the electronic interaction can be controlled.

Covalent Bond Formation in Defected Nanopeapods Induces Local Deformations on Nanotube Walls

2006 ◽  
Vol 963 ◽  
Author(s):  
Takashi Yumura ◽  
Miklos Kertesz
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Formation ◽  
Covalent Bond ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Covalent Bond Formation

ABSTRACTProperties of defected nanopeapods, in which a defected C60 cage with a C1–C59 topology is encapsulated inside a (10,10) single walled carbon nanotube, have been analyzed using density functional theory (DFT) calculations. When new CC bonds are formed between the defected C60 and the nanotube, the CC network of the nanotube is perturbed near the binding site, and has butadiene and quinonoid perturbations. Such geometrical changes could play an important role in the selective functionalizations of carbon nanotubes.

scholarly journals Chemical Investigations Into the Biosynthesis of the Gymnastatin and Dankastatin Alkaloids

2021 ◽  
Author(s):  
Bingqi Tong ◽  
Bridget Belcher ◽  
Daniel Nomura ◽  
Thomas Maimone
Keyword(s):  
Natural Products ◽  
Protein Function ◽  
Bond Formation ◽  
Covalent Bond ◽  
Fungal Strain ◽  
Fertile Ground ◽  
Covalent Bond Formation

Electrophilic natural products have provided fertile ground for understanding how nature inhibits protein function using covalent bond formation. The fungal strain Gymnascella dankaliensis has provided an especially interesting collection of...

Material Adhesion through Direct Covalent Bond Formation Assisted by Noncovalent Interactions

2021 ◽  
Author(s):  
Motofumi Osaki ◽  
Tomoko Sekine ◽  
Hiroyasu Yamaguchi ◽  
Yoshinori Takashima ◽  
Akira Harada
Keyword(s):  
Noncovalent Interactions ◽  
Bond Formation ◽  
Covalent Bond ◽  
Covalent Bond Formation

scholarly journals Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations

2020 ◽  
Author(s):  
Angus Voice ◽  
Gary Tresadern ◽  
Rebecca Twidale ◽  
Herman Van Vlijmen ◽  
Adrian Mulholland
Keyword(s):  
Tyrosine Kinase ◽  
Covalent Binding ◽  
Bond Formation ◽  
Covalent Bond ◽  
Covalent Modification ◽  
Mechanistic Study ◽  
Bruton’S Tyrosine Kinase ◽  
Bruton's Tyrosine Kinase ◽  
Covalent Inhibitors ◽  
Covalent Bond Formation

<p>Ibrutinib is the first covalent inhibitor of Bruton’s tyrosine kinase (BTK) to be used in the treatment of B-cell cancers. Understanding the mechanism of covalent inhibition is crucial for the design of safer and more selective covalent inhibitors that target BTK. There are questions surrounding the precise mechanism of covalent bond formation in BTK as there is no appropriate active site residue that can act as a base to deprotonate the cysteine thiol prior to covalent bond formation. To address this, we have investigated several mechanistic pathways of covalent modification of C481 in BTK by ibrutinib using QM/MM reaction simulations. The lowest energy pathway we identified involves a direct proton transfer from C481 to the acrylamide warhead in ibrutinib, followed by covalent bond formation to form an enol intermediate. There is a subsequent rate-limiting keto-enol tautomerisation step (DG<sup>‡</sup>=10.5 kcal mol<sup>-1</sup>) to reach the inactivated BTK/ibrutinib complex. Our results represent the first mechanistic study of BTK inactivation by ibrutinib to consider multiple mechanistic pathways. These findings should aid in the design of covalent drugs that target BTK and related proteins. </p>

Supramolecular Assembly-Enabled Homochiral Polymerization of Short (dA)n Oligonucleotides

2021 ◽  
Author(s):  
Sreejith Mangalath ◽  
Suneesh C Karunakaran ◽  
Gary Newnam ◽  
Gary Schuster ◽  
Nicholas Hud
Keyword(s):  
Supramolecular Chemistry ◽  
Bond Formation ◽  
Supramolecular Assembly ◽  
Covalent Bond ◽  
Complex Mixtures ◽  
Covalent Bond Formation

A goal of supramolecular chemistry is to create covalent polymers of precise composition and stereochemistry from complex mixtures by the reversible assembly of specific monomers prior to covalent bond formation....

Bio-Functionalization of Carbon Nanotubes and Intracellular Imaging

2015 ◽  
Vol 799-800 ◽  
pp. 471-474
Author(s):  
Jun Li ◽  
Yao Dong Dai
Keyword(s):  
Carbon Nanotubes ◽  
Laser Scanning ◽  
Water Solubility ◽  
Covalent Bond ◽  
Fluorescein Isothiocyanate ◽  
Water Soluble ◽  
Intracellular Imaging ◽  
Drug Molecules ◽  
Functionalization Of Carbon Nanotubes ◽  
Walled Carbon Nanotubes

Shortened single walled carbon nanotubes (SWNTs) were functionalized with chitosan (CS) oligomer to improve their water solubility and biocompatibility. The functional groups such as amino in CS benefit the further modification of other bio-functional molecules. Fluorescein isothiocyanate (FITC) were marked in CS decorated SWNTs through covalent bond for imaging and tracking SWNTs. Water soluble SWNTs wrapped by CS could also be suitable for drug delivery. Tea polyphenol (TP) and doxorubicin (DOX) drug molecules were loaded in the SWNTs system respectively through hydrogen bond and π-π interaction. The FITC labeled CS/SWNTs were co-incubated with cells and imaged under laser scanning confocal microscope (LSCM). With proper bio-functionalization, SWNTs could be easily internalized by cells via endocytosis.

scholarly journals Light‐Controlled Orthogonal Covalent Bond Formation at Two Different Wavelengths

2019 ◽  
Vol 58 (22) ◽  
pp. 7470-7474 ◽  
Author(s):  
Jan P. Menzel ◽  
Florian Feist ◽  
Bryan Tuten ◽  
Tanja Weil ◽  
James P. Blinco ◽  
...  
Keyword(s):  
Bond Formation ◽  
Covalent Bond ◽  
Covalent Bond Formation
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