Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

T Li, R Guo, Q Zong, G Ling - Carbohydrate polymers, 2022 - Elsevier
The cyclodextrin (CD)-based supramolecular nanomedicines have attracted growing
interest because of their superior characteristics, including desirable biocompatibility, low …

NMR (1H, ROESY) spectroscopic and molecular modelling investigations of supramolecular complex of β-cyclodextrin and curcumin

V Jahed, A Zarrabi, A Bordbar, MS Hafezi - Food chemistry, 2014 - Elsevier
In this paper we have investigated the solubility enhancement of curcumin through inclusion
complexation by β-cyclodextrin as well as the topology and geometry of interaction between …

Computational study of inclusion complex formation between carvacrol and β-cyclodextrin in vacuum and in water: Charge transfer, electronic transitions and NBO …

L Abdelmalek, M Fatiha, N Leila, C Mouna… - Journal of Molecular …, 2016 - Elsevier
The interactions between carvacrol (CAR) and β-cyclodextrin (β-CD) have been analyzed
employing PM3, ONIOM2 and DFT methods in vacuum and in water. Complexation …

Density functional theories study of the interactions between host β-Cyclodextrin and guest 8-Anilinonaphthalene-1-sulfonate: Molecular structure, HOMO, LUMO …

H Safia, L Ismahan, G Abdelkrim, C Mouna… - Journal of Molecular …, 2019 - Elsevier
In the present work, a quantum chemical calculation of energies, geometric parameters,
frontier molecular orbitals, thermodynamic parameters, for inclusion complex of host β …

Spectroscopic and theoretical study on inclusion complexation of beta-cyclodextrin with permethrin

W Li, B Lu, A Sheng, F Yang, Z Wang - Journal of Molecular Structure, 2010 - Elsevier
Due to the poor water solubility of permethrin (PERM), an inclusion technique has been
developed to modify its physical and chemical properties so as to improve its function …

Dual fluorescence of fast blue RR and fast violet B: effects of solvents and cyclodextrin complexation

AAM Prabhu, RK Sankaranarayanan… - The Journal of …, 2012 - ACS Publications
Absorption and steady-state and time-resolved fluorescence spectra of fast blue RR (FBRR)
and fast violet B (FVB) were studied in solvents with different polarities and in the presence …

The adsorption behavior of cationic surfactant onto human hair fibers

G Ran, Y Zhang, Q Song, Y Wang, D Cao - Colloids and Surfaces B …, 2009 - Elsevier
Quaternary ammonium surfactants are important ingredients that are frequently formulated
into hair care products to modify the properties of hair surface. The adsorption kinetics …

Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis

S Imtiaz, S Banoo, S Muzaffar, SM Ali - Structural Chemistry, 2021 - Springer
A lot of interest has been seen in computational methods that provide higher degree of
accuracy and reliability, in structural determination and intermolecular interaction of different …

Host–guest complex of cypermethrin with β-cyclodextrin: A spectroscopy and theoretical investigation

W Li, B Lu, F Chen, F Yang, Z Wang - Journal of Molecular Structure, 2011 - Elsevier
An inclusion complex of β-CD with cypermethrin was synthesized. To reveal the host–guest
interaction, UV–vis and Raman spectroscopic analysis in combination with DFT calculations …

Inclusion complexes of cypermethrin and permethrin with monochlorotriazinyl-beta-cyclodextrin: A combined spectroscopy, TG/DSC and DFT study

Q Yao, B You, S Zhou, M Chen, Y Wang, W Li - Spectrochimica Acta Part A …, 2014 - Elsevier
The suitable size hydrophobic cavity and monochlorotriazinyl group as a reactive anchor
make MCT-β-CD to be widely used in fabric finishing. In this paper, the inclusion complexes …