Adsorption of the drug doxorubicin (DOX) onto covalent functionalized carbon nanotubes
(CNTs) as drug carriers was studied by employing molecular dynamics (MD) simulation …

Multi-walled carbon nanotubes (MWCNTs) can be applied for pH-sensitive delivery of
anticancer drugs. Due to the importance of 5-fluorouracil (5-FU) in different tumor therapy …

Highlights•Usefulness and complementarity of numerical simulations for
experiments.•Power of computer modelling to investigate drug interactions with their …

In this work, molecular dynamics (MD) simulation is used to study the adsorption of the
anticancer drug, doxorubicin (DOX), on the wall or surface of pristine and functionalized …

Loading therapeutic agents on nanocarriers in order to protect them during drug delivery
and exclusively targeting damaged tissues has gained substantial significance in biology …

Cell membranes play a fundamental role in protecting the cell from its surroundings, in
addition to hosting many proteins with fundamental biological tasks. A study of drug/lipid …

We studied the lipid-regulating effect and molecular mechanism of the medical components
of Alisma orientalis: alisol A, alisol B, 23-acetyl alisol C (23C) and the 3 (alisol A): 1 (alisol …

In this study, the effect of heat shock on the cell membrane was investigated using molecular
dynamics (MD) simulations. Specifically, we examined the structural and dynamic behavior …

The interactions of the drugs amlodipine and paroxetine, which are prescribed respectively
for treatment of hypertension and depression, with the metabolizing enzyme cytochrome …

In this work, the effects of the anti-hypertensive drug amlodipine in native and PEGylated
forms on the malfunctioning of negatively charged lipid bilayer cell membranes constructed …