Mechanistic understanding from molecular dynamics simulation in pharmaceutical research 1: drug delivery
In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …
as a design tool in drug delivery. We cover both the pharmaceutical and computational …
Theoretical assessments on the interaction between amino acids and the g-Mg 3 N 2 monolayer: dispersion corrected DFT and DFT-MD simulations
The interaction of a few amino acids (AAs) with the graphene-like magnesium nitride (g-
Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations …
Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations …
Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An …
In the present work, we have studied the drug delivery performance of the functionalized (5,
5) single-walled carbon nanotube with a carboxylic acid group for Flutamide anticancer drug …
5) single-walled carbon nanotube with a carboxylic acid group for Flutamide anticancer drug …
A combined theoretical and experimental study to improve the thermal stability of recombinant D‐lactate dehydrogenase immobilized on a novel superparamagnetic …
M Torkzadeh‐Mahani, M Zaboli… - Applied …, 2020 - Wiley Online Library
Lactate dehydrogenase (LDH) is an enzyme that catalyzes the reduction of nicotinamide
adenine dinucleotide (NADH) and pyruvate to nicotinamide adenine dinucleotide (NAD+) …
adenine dinucleotide (NADH) and pyruvate to nicotinamide adenine dinucleotide (NAD+) …
DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug
In the present work, we apply density functional theory (DFT) calculations to investigate the
drug delivery performance of the boron nitride nanotube (BNNT) having hydroxyl functional …
drug delivery performance of the boron nitride nanotube (BNNT) having hydroxyl functional …
The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study
Carbon nanotubes (CNTs) are widely used in drug delivery systems (DDSs) due to their
unique chemical and physical properties. Investigation of interactions between biomolecules …
unique chemical and physical properties. Investigation of interactions between biomolecules …
The effect of different percentages of triethanolammonium butyrate ionic liquid on the structure and activity of urate oxidase: Molecular docking, molecular dynamics …
S Ghanbari-Ardestani, S Khojasteh-Band… - Journal of Molecular …, 2019 - Elsevier
Ionic liquids (ILs) are a class of salts with low melting points that can change the structure,
function, and stability of proteins. Numerous researches have been focused on finding the …
function, and stability of proteins. Numerous researches have been focused on finding the …
Investigation of the solvent effect, molecular structure, electronic properties and adsorption mechanism of Tegafur anticancer drug on Graphene nanosheet surface as …
To understanding the adsorption mechanism and the induced effects of an anticancer drug,
Tegafur molecule, on the surface of Graphene nanosheet (GNS) as a drug delivery system …
Tegafur molecule, on the surface of Graphene nanosheet (GNS) as a drug delivery system …
Predicting doxorubicin drug delivery by single-walled carbon nanotube through cell membrane in the absence and presence of nicotine molecules: a molecular …
In order to study the interaction of the anticancer agent Doxorubicin with the single-walled
carbon nanotubes with different diameters as drug delivery systems, the molecular dynamics …
carbon nanotubes with different diameters as drug delivery systems, the molecular dynamics …
Investigation of nanotubes as the smart carriers for targeted delivery of mercaptopurine anticancer drug
Mercaptopurine (MCP) is an anticancer drug that is used to treat acute lymphoblastic
leukemia. The therapeutic effect of the mercaptopurine limits its severe side effects like other …
leukemia. The therapeutic effect of the mercaptopurine limits its severe side effects like other …