scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

2016 ◽  
Vol 30 (25) ◽  
pp. 1650176 ◽  
Author(s):  
Shuying Zhong ◽  
Fanghua Ning ◽  
Fengya Rao ◽  
Xueling Lei ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

Fluid transition layer between rigid solute and liquid solvent: is there depletion or enrichment?

2016 ◽  
Vol 18 (11) ◽  
pp. 7888-7902 ◽  
Author(s):  
Yuri S. Djikaev ◽  
Eli Ruckenstein
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Transition Layer ◽  
Density Functional ◽  
Fluid Layer ◽  
Functional Theory ◽  
Bond Model ◽  
The Density Functional Theory

The fluid layer between solute and liquid solvent is studied by combining the density functional theory with the probabilistic hydrogen bond model.

Adsorption Mechanism of Carbon Monoxide on PtRu and PtRuMo Surfaces in the Density Functional Theory Perspective

2014 ◽  
Vol 896 ◽  
pp. 537-540 ◽  
Author(s):  
Wahyu Tri Cahyanto
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Bridge Site ◽  
Hollow Site ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Binding Configuration

Adsorption mechanism of carbon monoxide (CO) on PtRu and PtRuMo alloy surfaces is investigated using density functional theory (DFT). It includes evaluation of binding configuration and the adsorption strength. The results show that CO preferentially adsorbs onto the 3 fold hollow site of the PtRu-surface, while on the PtRuMo surface we observe the shift from the fcc hollow site to near the bridge site. We also note that adsorption energy of CO on the PtRuMo is stronger than that of adsorption on the PtRu surface. From the charge transfer analysis, we conclude that the stronger binding energy is caused by the more charge transferred to the surface-adsorbate bonding region brought by alloying Mo to the PtRu.

DENSITY FUNCTIONAL THEORY STUDY ON THE IONIZATION POTENTIALS AND ELECTRON AFFINITIES OF ADENINE–FORMAMIDE COMPLEXES

2009 ◽  
Vol 08 (02) ◽  
pp. 187-201 ◽  
Author(s):  
KE TANG ◽  
HAI-TAO SUN ◽  
ZHENG-YU ZHOU ◽  
ZHI-ZHONG WANG
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Electron Attachment ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Detachment ◽  
Functional Theory ◽  
Hydrogen Bond Interactions ◽  
The Density Functional Theory

The effects of hydrogen bond interactions upon ionization potentials (IPs) and electron affinities (EAs) of adenine–formamide (AF) complexes have been investigated employing the density functional theory B3LYP. It is found that the hydrogen bond interactions between adenine and formamide play a more important role in the process of electron attachment than in the process of electron detachment. Meanwhile, the hydrogen bond interactions facilitate the adiabatical electron detachment and attachment but have different effects on the vertical electron detachment and attachment with different positions of formamide. Furthermore, when the complexes were dissociated to the free monomers, the processes AF - → A - + F and AF + → A + + F are energetically preferable for AF- and AF+, respectively.

A Density Functional Theory Study on the Water Aggregation Behaviour of Fatty-Acid Based Anionic Surface Active Ionic Liquids

2021 ◽  
Author(s):  
Suresh Sampathkumar ◽  
Subramaniam Vijayakumar
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Fatty Acid ◽  
Water Cluster ◽  
Density Functional ◽  
Water Molecules ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
Aggregation Behaviour

Abstract The hydrogen bond interactions between methyl-imidazolium cation (MIM+) and fatty-acid anions (CmHnCOO–, where m=1–6; n-3–13) of ionic liquids are studied in both gas phase and water phase using density functional theory. The structural properties show that the presence of N–H···O and C–H···O hydrogen bonds between [MIM]+ and [CmHnCOO]– (m=1–6;n-3–13) ionic liquids. From the vibrational frequency analysis it was found that the hydrogen bond interaction between [MIM]+ and [CmHnCOO]– (m=1–6;n-3–13) ionic liquids are red-shifted in frequency. The natural bond orbital analysis show that the N–H···O hydrogen bond associated with the large charge transfer which has the higher stabilization energy (i.e. E(2) ~ 38 kcal/mol). Further, the cation/anion–water cluster (H2O)1-3 interactions show that the water molecules are preferred to interact with anions. In the case of ionic liquids–water cluster interaction, the water molecules occupies the interstitial space between cation and anion of ionic liquids which results in weakening the cation-anion interaction.

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