☆ 4.5 Article

Stability improvement of UV-filter between methoxy cinnamic acid derivatives and cyclodextrins inclusion complexes based on DFT and TD-DFT investigations

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Biochemistry & Molecular Biology

Structural Investigation of Beta-Cyclodextrin Complexes with Cannabidiol and Delta-9-Tetrahydrocannabinol in 1:1 and 2:1 Host-Guest Stoichiometry: Molecular Docking and Density Functional Calculations

Nat Triamchaisri et al.

Summary: In this study, the complexation of beta-cyclodextrin (beta-CD) with cannabidiol (CBD) and Delta(9)-tetrahydrocannabinol (THC) was investigated. Molecular docking and calculations suggested the formation of 1:1 and 2:1 complexes of beta-CD with CBD and THC. The calculated energies and deformation energies indicated that the 2:1 complexes were more energetically favorable and stable, but the formation processes were more difficult due to the rigidity of dimeric beta-CDs. The results supported the experimental findings and provided important insights into the stability and formation mechanisms of the complexes.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2023)

添加到收藏夹

Article Chemistry, Organic

Host-Guest Inclusion Systems of Vanillic Acid into α-Cyclodextrin: Structures, Electronic Properties, QTAIM, NCI and IGM Analyses with Dispersion Corrected Calculations

Imane Djellala et al.

Summary: In this work, the inclusion process of vanillic acid (VA) into alpha-cyclodextrin (alpha-CD) was studied theoretically using semi-empirical methods and density functional theory. The preferred model was found to be the one where the carboxylic acid group of VA points towards the wider rim of alpha-CD. The analysis of global reactivity descriptors and electronic transitions revealed the stabilization mechanisms of the complexes through van der Waals interactions and hydrogen bonds.

POLYCYCLIC AROMATIC COMPOUNDS (2023)

添加到收藏夹

Article Chemistry, Physical

Photostability of the inclusion complex of isoamyl4-(Dimethylamino) benzoate with sulfobutylether-β-cyclodextrin

Xiaoyan Wang et al.

Summary: The inclusion complex of isoamyl 4-(Dimethylamino)benzoate (IDB) with sulfobutylether-p-cyclodextrin (SBE-beta-CD) was successfully prepared by freeze-drying method. Characterization studies indicated improvements in the solubility and thermal stability of IDB after forming the inclusion complex. Photodegradation experiments showed a decrease in the photolysis ratio of IDB due to complexation with SBE-beta-CD, suggesting potential application in UVB sunscreen formulations.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2022)

添加到收藏夹

Article Spectroscopy

Exploring the inclusion interaction of estradiol with β-CD and HP-β-CD with the help of molecular dynamics simulation as well as multi-spectroscopic approaches

Zhen-Yi Lin et al.

Summary: The inclusion behaviors of estradiol with beta-CD and HP-beta-CD were investigated using molecular dynamics simulation and multi-spectroscopic approaches. The results showed that estradiol formed 1:1 complexes with beta-CD and HP-beta-CD. The dominant interaction forces stabilizing the complex were different for beta-CD and HP-beta-CD.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2022)

添加到收藏夹

Article Chemistry, Medicinal

UV Filters: Challenges and Prospects

Ana Jesus et al.

Summary: The use of sunscreens is a recommended practice to protect the skin from solar-induced damage. However, some UV filters have been found to have low photostability and potential toxicity. Therefore, it is important to develop new UV filters with improved safety and stability.

PHARMACEUTICALS (2022)

添加到收藏夹

Article Chemistry, Physical

β-cyclodextrin-lenalidomide anticancer drug delivery nanosystem: A quantum chemical approach

Hossein Harati et al.

Summary: The study investigates the interaction between the anticancer drug lenalidomide (LND) and beta-cyclodextrin (beta-CD) in aqueous solution. It was found that proper length and functional groups of LND lead to more stable adsorption on the wider side of beta-CD, with hydrogen bonds playing a key role in this interaction. The electronic structure of LND in the presence of beta-CD remains relatively unchanged, which is favorable for drug delivery systems.

JOURNAL OF MOLECULAR LIQUIDS (2021)

添加到收藏夹

Article Chemistry, Physical

In Search of the Most Stable Molecular Configuration of Heptakis(2,6-O-dimethyl)-β-cyclodextrin and Its Complex with Mianserin: A Comparison of the B3LYP-GD2 and M062X-GD3 Results

Anna Ignaczak et al.

Summary: The study investigates the properties of DM-beta-CD in vacuo and in water, as well as its ability to bind the antidepressant drug MIA in aqueous solution computationally. The results show a strong dependence on the density functional theory (DFT) applied, with different methods yielding different findings.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

添加到收藏夹

Article Polymer Science

Sunscreen Enhancement of Octyl Methoxycinnamate Microcapsules by Using Two Biopolymers as Wall Materials

Chuntao Xu et al.

Summary: A study was conducted to prepare OMC microcapsules using complex coacervation technology, showing good thermal stability and UV absorption performance of the microcapsules. The sunscreen effect of the OMC microcapsules was significantly better than that of uncoated OMC.

POLYMERS (2021)

添加到收藏夹

Article Chemistry, Physical

Effect of solvent on absorption and emission spectra of 2,2′-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study

Amrani Salma et al.

Summary: A theoretical study using DFT and TD-DFT methods was conducted on 2,2'-Bpy and 2,2'-Bpy@beta-CD inclusion complex in various solvents, revealing insights into their absorption and emission properties. The presence of beta-CD significantly altered the spectroscopic properties, with non-covalent interactions playing a key role in influencing the absorption and emission spectra during complex formation.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Conformational Investigation of the Encapsulation of Nicotinic Acid Into β-Cyclodextrin

Oukacha Guendouzi et al.

Summary: This paper presents a theoretical study on the ability of beta-cyclodextrin to encapsulate Vitamin B3, forming inclusion complex systems. The study used density functional theory to investigate a system formed by a 1:1 host-guest stoichiometry of Nicotinic acid and beta-cyclodextrin in water and vacuum, with analysis of non-covalent interactions such as H-bonds, Van der Waals forces, and steric repulsion. Energy decomposition analysis revealed that dispersion and electrostatic attraction were the main contributors to the attractive terms in the complexation process.

CHEMISTRYSELECT (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

A quantum chemical study of encapsulation and stabilization of gallic acid in β-cyclodextrin as a drug delivery system

Oukacha Guendouzi et al.

CANADIAN JOURNAL OF CHEMISTRY (2020)

添加到收藏夹

Article Multidisciplinary Sciences

The mechanism of bensulfuron-methyl complexation with β-cyclodextrin and 2-hydroxypropyl-β-cyclodextrin and effect on soil adsorption and bio-activity

Qianqian Geng et al.

SCIENTIFIC REPORTS (2019)

添加到收藏夹

Article Spectroscopy

On the encapsulation of Olsalazine by β-cyclodextrin: A DFT-based computational and spectroscopic investigations

Amina S. Al-Jaber et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

DFT investigation of host-guest interactions between α-Terpineol and β-cyclodextrin

Houria Bouchemela et al.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2019)

添加到收藏夹

Article Biochemical Research Methods

Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins

Panupong Mahalapbutr et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Inclusion complexes and photostability of UV filters and curcumin with beta-cyclodextrin polymers: effect on cross-linkers

Thitinun Karpkird et al.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Physical

Interpreting the effect of confined cyclodextrin media on the FRET efficacy between Naproxen and a bio-active 3-pyrazolyl-2-pyrazoline derivative on the light of spectroscopic investigation appended by TD-DFT simulations and molecular docking analysis

Arindam Sarkar et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2017)

添加到收藏夹

Article Chemistry, Medicinal

Experimental, molecular docking investigations and bioavailability study on the inclusion complexes of finasteride and cyclodextrins

Fatma M. Mady et al.

DRUG DESIGN DEVELOPMENT AND THERAPY (2017)

添加到收藏夹

Article Spectroscopy

Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes

Huijuan Lu et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

添加到收藏夹

Article Biochemical Research Methods

Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: Molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA

Waratchada Sangpheak et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2014)

添加到收藏夹

Article Spectroscopy

TDDFT study of UV-vis spectra of permethrin, cypermethrin and their beta-cyclodextrin inclusion complexes: A comparison of dispersion correction DFT (DFT-D3) and DFT

Feifei Chen et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)

添加到收藏夹

Review Biochemistry & Molecular Biology

UV Radiation and the Skin

John D'Orazio et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2013)

添加到收藏夹

Article Chemistry, Physical

Absorption and emission properties of various substituted cinnamic acids and cinnamates, based on TDDFT investigation

Malinee Promkatkaew et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Physical

Synthesis and photostability of methoxycinnamic acid modified cyclodextrins

Thitinun Karpkird et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2010)

添加到收藏夹

Article Pharmacology & Pharmacy

Density functional calculations on meloxicam-β-cyclodextrin inclusion complexes

Walter Snor et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2009)

添加到收藏夹

Article Chemistry, Analytical

Simultaneous quantitative estimation of oxybenzone and 2-ethylhexyl-4-methoxycinnamate in sunscreen formulations by second order derivative spectrophotometry

H. M. Chawla et al.

JOURNAL OF ANALYTICAL CHEMISTRY (2009)

添加到收藏夹

Article Chemistry, Physical

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

Malinee Promkatkaew et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Polymer Science

Oligoesters based on poly(p-alkoxycinnamate) and poly(pentaethylene glycol cinnamate) as potential UV filters

S. Sasiwilaskorn et al.

JOURNAL OF APPLIED POLYMER SCIENCE (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Cyclodextrins as cosmetic delivery systems

Marisanna Centini et al.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Harnessing the energy of molecular recognition in a nanomachine having a photochemical on/off switch

Roger J. Coulston et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

添加到收藏夹

Article Pharmacology & Pharmacy

Evaluation of the photostability of different UV filter combinations in a sunscreen

LR Gaspar et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2006)

添加到收藏夹

Article Chemistry, Physical

Spectral properties and supramolecular inclusion complexes of beta-cyclodextrin with flexible amphiphilic and rigid compounds

XZ Du et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2006)

添加到收藏夹

Article Chemistry, Multidisciplinary

Cyclodextrin complexes of UV filters

É Fenyvesi et al.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2004)

添加到收藏夹

Review Pharmacology & Pharmacy

Toxic effects of ultraviolet radiation on the skin

Y Matsumura et al.

TOXICOLOGY AND APPLIED PHARMACOLOGY (2004)

添加到收藏夹

Article Biochemistry & Molecular Biology

UV absorption and photoisomerization of p-methoxycinnamate grafted silicone

S Pattanaargson et al.

PHOTOCHEMISTRY AND PHOTOBIOLOGY (2004)

添加到收藏夹

Article Pharmacology & Pharmacy

Complexation of the sunscreen agent, phenylbenzimidazole sulphonic acid with cyclodextrins: effect on stability and photo-induced free radical formation

S Scalia et al.

EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2004)

添加到收藏夹

Review Biotechnology & Applied Microbiology

Cyclodextrin-based pharmaceutics: Past, present and future

ME Davis et al.

NATURE REVIEWS DRUG DISCOVERY (2004)

添加到收藏夹

Review Biochemistry & Molecular Biology

Cyclodextrins and their uses: a review

EMM Del Valle

PROCESS BIOCHEMISTRY (2004)

添加到收藏夹

Article Chemistry, Analytical

Comparative studies of the influence of cyclodextrins on the stability of the sunscreen agent, 2-ethylhexyl-p-methoxycinnamate

S Scalia et al.

JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2002)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.