[HTML][HTML] Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their …

A Bunker, A Magarkar, T Viitala - Biochimica et Biophysica Acta (BBA) …, 2016 - Elsevier
Combined experimental and computational studies of lipid membranes and liposomes, with
the aim to attain mechanistic understanding, result in a synergy that makes possible the …

[HTML][HTML] Molecular simulation of nonfacilitated membrane permeation

E Awoonor-Williams, CN Rowley - Biochimica et Biophysica Acta (BBA) …, 2016 - Elsevier
This is a review. Non-electrolytic compounds typically cross cell membranes by passive
diffusion. The rate of permeation is dependent on the chemical properties of the solute and …

Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations

D Lopes, S Jakobtorweihen, C Nunes… - Progress in lipid …, 2017 - Elsevier
Lipid membranes work as barriers, which leads to inevitable drug-membrane interactions in
vivo. These interactions affect the pharmacokinetic properties of drugs, such as their …

Cytocompatibility and cellular uptake of alkylsilane-modified hydrophobic halloysite nanotubes

E Rozhina, A Panchal, F Akhatova, Y Lvov… - Applied Clay …, 2020 - Elsevier
The extensive increase of application of surface-modified halloysite nanotubes in industry
and biomedicine suggests that their biocompatibility and cellular uptake should be …

Newly synthesized thymol derivative and its effect on colorectal cancer cells

M Blažíčková, J Blaško, R Kubinec, K Kozics - Molecules, 2022 - mdpi.com
Thymol affects various types of tumor cell lines, including colorectal cancer cells. However,
the hydrophobic properties of thymol prevent its wider use. Therefore, new derivatives …

Transdermal cubic phases of metformin hydrochloride: in silico and in vitro studies of delivery mechanisms

X Yu, Y Jin, L Du, M Sun, J Wang, Q Li… - Molecular …, 2018 - ACS Publications
Transdermal delivery is one of important controlled drug release strategies for drug
development. Cubic phases are the assemblies of amphiphilic molecules in water with the …

Molecular modelling of shockwave-mediated delivery of paclitaxel aggregates across the neuronal plasma membrane

Z Mi, W Zhou, H Yang, L Cao, M Li… - Physical Chemistry …, 2023 - pubs.rsc.org
Shock-assisted paclitaxel (PTX) transport across the blood–brain barrier offers a promising
treatment strategy for brain tumors. Here, based on a realistically complex human brain …

Effects of Paclitaxel on Plasma Membrane Microviscosity and Lipid Composition in Cancer Cells

L Shimolina, A Gulin, A Khlynova, N Ignatova… - International journal of …, 2023 - mdpi.com
The cell membrane is an important regulator for the cytotoxicity of chemotherapeutic agents.
However, the biochemical and biophysical effects that occur in the membrane under the …

Impact of amphiphilic molecules on the structure and stability of homogeneous sphingomyelin bilayer: Insights from atomistic simulations

P Kumari, S Kaur, S Sharma… - The Journal of Chemical …, 2018 - pubs.aip.org
Modulation of lipid membrane properties due to the permeation of amphiphiles is an
important biological process pertaining to many applications in the field of pharmaceutics …

Computational chemistry and molecular modelling basics

The use of computers for predicting the structures and properties of biomolecules has
closely paralleled computer development since the 1950s, and has been one of the core …