Current status of quantum chemical studies of cyclodextrin host–guest complexes

AH Mazurek, Ł Szeleszczuk - Molecules, 2022 - mdpi.com
This article aims to review the application of various quantum chemical methods (semi-
empirical, density functional theory (DFT), second order Møller–Plesset perturbation theory …

Molecular dynamics simulations of the interaction of beta cyclodextrin with a lipid bilayer

W Khuntawee, P Wolschann… - Journal of chemical …, 2015 - ACS Publications
Beta cyclodextrin (βCD) is well-known as a potent drug carrier improving drug solubility,
stability, and bioavailability. The water layer adjacent to the membrane surface and lipophilic …

Mapping the interactions and bioactivity of quercetin⿿(2-hydroxypropyl)-β-cyclodextrin complex

TF Kellici, MV Chatziathanasiadou, D Diamantis… - International Journal of …, 2016 - Elsevier
Natural products have served as a rich source for drug discovery and development. In the
last decade their fruitful integration in the drug discovery pipeline declined due to their …

[HTML][HTML] Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin

W Sangpheak, J Kicuntod, R Schuster… - Beilstein journal of …, 2015 - beilstein-journals.org
The aim of this work is to improve physical properties and biological activities of the two
flavanones hesperetin and naringenin by complexation with β-cyclodextrin (β-CD) and its …

Molecular encapsulation of emodin with various β-cyclodextrin derivatives: A computational study

A Oo, K Kerdpol, P Mahalapbutr… - Journal of Molecular …, 2022 - Elsevier
Emodin (ED), one prominent variant of naturally occurring anthraquinones traditionally used
in Chinese medicine, exhibits a wide spectrum of pharmacological properties. However, the …

A theoretical study on the molecular encapsulation of luteolin and pinocembrin with various derivatized beta-cyclodextrins

P Mahalapbutr, K Thitinanthavet, T Kedkham… - Journal of Molecular …, 2019 - Elsevier
Luteolin (LL) and pinocembrin (PB) are plant-derived flavonoids predominantly found in
many fruits and vegetables showing several biological effects, especially an antioxidant …

Multiple virtual screening strategies for the discovery of novel compounds active against dengue virus: A hit identification study

K Hengphasatporn, A Garon, P Wolschann… - Scientia …, 2020 - mdpi.com
Dengue infection is caused by a mosquito-borne virus, particularly in children, which may
even cause death. No effective prevention or therapeutic agents to cure this disease are …

A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: Inclusion complex formation

MFP Mojdehi, MG Koli, MDO Bolagh… - … Systems Design & …, 2021 - pubs.rsc.org
It is well known that the limited aqueous solubility of some drugs often reduces their
bioavailability to targets. Inclusion complex formation of drugs with β-cyclodextrin is one of …

Enantioseparation of single layer native cyclodextrin chiral stationary phases: Effect of cyclodextrin orientation and a modeling study

X Li, X Yao, Y Xiao, Y Wang - Analytica Chimica Acta, 2017 - Elsevier
A novel native cyclodextrin (CD) chiral stationary phase (CSP) with single triazole-bridge at
CD C2 position (CSP1) was prepared by anchoring mono (2 A-azido-2 A-deoxy)-β-CD onto …

Inclusion complexation of pinostrobin with various cyclodextrin derivatives

J Kicuntod, W Khuntawee, P Wolschann… - Journal of Molecular …, 2016 - Elsevier
Pinostrobin (PNS) is one of the important flavonoids and can be abundantly found in the
rhizomes of fingerroot (Boesenbergia rotrunda) and galangal (Alpinia galangal and Alpinia …