Influence of self-assembly on intercalative DNA binding interaction of double-chain surfactant Co(iii) complexes containing imidazo[4,5-f][1,10]phenanthroline and dipyrido[3,2-d:2′-3′-f]quinoxaline ligands: experimental and theoretical study

2014 ◽  
Vol 43 (48) ◽  
pp. 18074-18086 ◽  
Author(s):  
Karuppiah Nagaraj ◽  
Gunasekaran Velmurugan ◽  
Subramanian Sakthinathan ◽  
Ponnambalam Venuvanalingam ◽  
Sankaralingam Arunachalam
Keyword(s):  
Dna Binding ◽  
Self Assembly ◽  
Theoretical Study ◽  
Double Chain ◽  
Binding Interaction

New Co(iii) complexes were synthesized.

DNA binding interaction studies of flavonoid complexes of Cu(II) and Fe(II) and determination of their chemotherapeutic potential

2019 ◽  
Vol 496 ◽  
pp. 119048
Author(s):  
Erum Jabeen ◽  
Naveed Kausar Janjua ◽  
Safeer Ahmed ◽  
Iftikhar Tahiri ◽  
Muhammad Kashif ◽  
...  
Keyword(s):  
Dna Binding ◽  
Binding Interaction ◽  
Interaction Studies

scholarly journals Novel 1H-Pyrazole-3-carboxamide Derivatives: Synthesis, Anticancer Evaluation and Identification of Their DNA-Binding Interaction

2014 ◽  
Vol 62 (3) ◽  
pp. 238-246 ◽  
Author(s):  
Yi Lu ◽  
Ting Ran ◽  
Guowu Lin ◽  
Qiaomei Jin ◽  
Jianling Jin ◽  
...  
Keyword(s):  
Dna Binding ◽  
Binding Interaction

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

A Theoretical Study of the Lubricating Abilities of 2D Layered Hydrogen Bonded Systems

2018 ◽  
Author(s):  
Chloe Graham
Keyword(s):  
Self Assembly ◽  
Molecular Mechanisms ◽  
Theoretical Study ◽  
Financial Impact ◽  
Layered Systems ◽  
Friction Forces ◽  
Slip Mechanism ◽  
Hands On ◽  
Hydrogen Bonded Systems ◽  
Short Time

It has been estimated that 100 million terajoules of energy is used every year to combat friction. For perspective, this corresponds to one fifth of the world’s total energy expenditure. This significant amount leaves plenty of room for improvement. To reduce the environmental and financial impact of friction, lubricants are usually placed in mechanical systems and act as a barrier between moving parts. Lubricants come in many forms but they all have low energy slip mechanisms and resistance to conformational change under pressure. Chemicals with these properties can be predicted through some educated guesswork and computational simulations. Its advantageous to look at novel lubricants computationally because each small reaction can be analyzed, whereas in the lab it may be difficult to see the molecular mechanisms taking place in such short time spans. Additionally, computation is more environmentally friendly than hands-on testing because no chemicals are used. My research studies compounds found in nature and assesses their potential for use as lubricants. The focus of my studies has been on layered systems of melamine molecules that self-assemble into two-dimensional structures through hydrogen bonding. The layered nature of this system is similar to that of graphite – an effective layered lubricant; however, the reversibility of self-assembly may allow the layered structure to reform when disrupted during sliding to increase the robustness of the system. In this presentation, I will discuss the results of my simulations, with an emphasis on the structure of the system, the slip mechanism, slip energetics and friction forces.

scholarly journals Asymmetric Cyanation of Activated Olefins with Ethyl Cyanoformate Catalyzed by Ti(IV)-Catalyst: A Theoretical Study

Catalysts ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 1079
Author(s):  
Zhishan Su ◽  
Changwei Hu ◽  
Nasir Shahzad ◽  
Chan Kyung Kim
Keyword(s):  
Transition State ◽  
Self Assembly ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Cinchona Alkaloid ◽  
Activation Process ◽  
Construction Step ◽  
Dual Activation ◽  
Membered Transition State ◽  
Step Mechanism

The reaction mechanism and origin of asymmetric induction for conjugate addition of cyanide to the C=C bond of olefin were investigated at the B3LYP-D3(BJ)/6-31+G**//B3LYP-D3(BJ)/6-31G**(SMD, toluene) theoretical level. The release of HCN from the reaction of ethyl cyanoformate (CNCOOEt) and isopropanol (HOiPr) was catalyzed by cinchona alkaloid catalyst. The cyanation reaction of olefin proceeded through a two-step mechanism, in which the C-C bond construction was followed by H-transfer to generate a cyanide adduct. For non-catalytic reaction, the activation barrier for the rate-determining C-H bond construction step was 34.2 kcal mol−1, via a four-membered transition state. The self-assembly Ti(IV)-catalyst from tetraisopropyl titanate, (R)-3,3′-disubstituted biphenol, and cinchonidine accelerated the addition of cyanide to the C=C double bond by a dual activation process, in which titanium cation acted as a Lewis acid to activate the olefin and HNC was orientated by hydrogen bonding. The steric repulsion between the 9-phenanthryl at the 3,3′-position in the biphenol ligand and the Ph group in olefin raised the Pauli energy (ΔE≠Pauli) of reacting fragments at the re-face attack transition state, leading to the predominant R-product.

scholarly journals RNA as a key factor in driving or preventing self-assembly of the TAR DNA-binding protein 43

2019 ◽  
Vol 431 (8) ◽  
pp. 1671-1688 ◽  
Author(s):  
Elsa Zacco ◽  
Ricardo Graña-Montes ◽  
Stephen R. Martin ◽  
Natalia Sanchez de Groot ◽  
Caterina Alfano ◽  
...  
Keyword(s):  
Dna Binding ◽  
Self Assembly ◽  
Binding Protein ◽  
Dna Binding Protein ◽  
Key Factor
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