scholarly journals Importance of Chiral Recognition in Designing Metal-Free Ligands for G-Quadruplex DNA

Molecules ◽  
2019 ◽  
Vol 24 (8) ◽  
pp. 1473 ◽  
Author(s):  
Dora M. Răsădean ◽  
Samuel W. O. Harrison ◽  
Isobel R. Owens ◽  
Aucéanne Miramont ◽  
Frances M. Bromley ◽  
...  
Keyword(s):  
Amino Acid ◽  
Chiral Recognition ◽  
Organic Molecules ◽  
Small Organic Molecules ◽  
Quadruplex Dna ◽  
Metal Free ◽  
G Quadruplex ◽  
Dna Stabilization

Four pairs of amino acid-functionalized naphthalenediimide enantiomers (d- and l-lysine derived NDIs) were screened toward G-quadruplex forming sequences in telomeres (h-TELO) and oncogene promoters: c-KIT1, c-KIT2, k-RAS and BCL-2. This is the first study to address the effect of point chirality toward G-quadruplex DNA stabilization using purely small organic molecules. Enantioselective behavior toward the majority of ligands was observed, particularly in the case of parallel conformations of c-KIT2 and k-RAS. Additionally, Nε-Boc-l-Lys-NDI and Nε-Boc-d-Lys-NDI discriminate between quadruplexes with parallel and hybrid topologies, which has not previously been observed with enantiomeric ligands.

Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures†

2009 ◽  
Vol 113 (43) ◽  
pp. 11817-11832 ◽  
Author(s):  
Mark S. Taylor ◽  
Sandra A. Ivanic ◽  
Geoffrey P. F. Wood ◽  
Christopher J. Easton ◽  
George B. Bacskay ◽  
...  
Keyword(s):  
Amino Acid ◽  
Chlorine Atom ◽  
Organic Molecules ◽  
Hydrogen Abstraction ◽  
Small Organic Molecules

Inducement of G-Quadruplex DNA Forming and Down-Regulation of OncogeneC-MYCby Bile Acid-Amino Acid Conjugate—BAA

2010 ◽  
Vol 29 (3) ◽  
pp. 190-199 ◽  
Author(s):  
Mingyue Tian ◽  
Xiufeng Zhang ◽  
Yan Li ◽  
Yong Ju ◽  
Junfeng Xiang ◽  
...  
Keyword(s):  
Bile Acid ◽  
Amino Acid ◽  
Down Regulation ◽  
Quadruplex Dna ◽  
Amino Acid Conjugate ◽  
G Quadruplex ◽  
Acid Conjugate

Noncovalent functionalization of multi-walled carbon nanotubes as metal-free catalysts for the reduction of nitrobenzene

2014 ◽  
Vol 4 (6) ◽  
pp. 1730-1733 ◽  
Author(s):  
Xianmo Gu ◽  
Wei Qi ◽  
Shuchang Wu ◽  
Zhenhua Sun ◽  
Xianzhu Xu ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Active Sites ◽  
Organic Molecules ◽  
Carbonyl Groups ◽  
Small Organic Molecules ◽  
Metal Free ◽  
Noncovalent Functionalization ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes

Multi-walled carbon nanotubes were functionalized noncovalently with small organic molecules containing specific ketonic carbonyl groups. The comparison of intrinsic activities for a series of catalysts indicates that carbonyl groups are active sites in the reduction of nitrobenzene.

Telomerase Inhibition and Human Telomeric G-Quadruplex DNA Stabilization by a β-Carboline–Benzimidazole Derivative at Low Concentrations

Biochemistry ◽  
2017 ◽  
Vol 56 (33) ◽  
pp. 4392-4404 ◽  
Author(s):  
Kranthikumar Yadav ◽  
Penchala Narasimha Rao Meka ◽  
Sudeshna Sadhu ◽  
Sravanthi Devi Guggilapu ◽  
Jeshma Kovvuri ◽  
...  
Keyword(s):  
Benzimidazole Derivative ◽  
Telomerase Inhibition ◽  
Quadruplex Dna ◽  
Low Concentrations ◽  
G Quadruplex ◽  
Dna Stabilization

scholarly journals Small organic molecules with tailored structures: initiators in the transition-metal-free C–H arylation of unactivated arenes

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14500-14509 ◽  
Author(s):  
Zhenghui Liu ◽  
Peng Wang ◽  
Yu Chen ◽  
Zhenzhong Yan ◽  
Suqing Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Efficient Synthesis ◽  
Small Organic Molecules ◽  
Small Organic Molecule ◽  
Metal Free ◽  
Aryl Iodides

A small organic molecule was tailored for the efficient synthesis of biphenyl and its derivatives from aryl iodides.

Complexation of Organic Dyes by Peptides Built of Lysine and Glutamic Acid Amides

2002 ◽  
Vol 57 (3) ◽  
pp. 343-348 ◽  
Author(s):  
Heinz Mehlmann ◽  
Daniel Olschewski ◽  
Andrey Olschewski ◽  
Martin Feigel
Keyword(s):  
Amino Acid ◽  
Glutamic Acid ◽  
Crystal Violet ◽  
Organic Molecules ◽  
Organic Dyes ◽  
Amino Acid Derivatives ◽  
Small Organic Molecules ◽  
Protected Amino Acid ◽  
Artificial Receptors ◽  
Complex Organic

AbstractTwo amide libraries, Fmoc-[Lys(aci)]4-Gly-resin (1) (aci = 2-naphthylcarbonyl, 1-adamantylcarbonyl and benzyloxycarbonyl) and Fmoc-[δ-Glu(α-amidei)]4-Gly-resin (2) (amidei = morpholineamide, piperidineamide, (N´-phenyl)-piperazineamide), have been synthesized from the corresponding Fmoc-protected amino acid derivatives. Beads of the libraries complex organic dyes (crystal violet and Sudan black) differently according to the sequence of residues in 1 or 2. The results are considered a step towards artificial receptors for small organic molecules build from linear oligoamides.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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