Molecular dynamics simulations in drug discovery and pharmaceutical development

OMH Salo-Ahen, I Alanko, R Bhadane, AMJJ Bonvin… - Processes, 2020 - mdpi.com
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

[HTML][HTML] Advances in the development of amorphous solid dispersions: The role of polymeric carriers

J Zhang, M Guo, M Luo, T Cai - Asian Journal of Pharmaceutical Sciences, 2023 - Elsevier
Amorphous solid dispersion (ASD) is one of the most effective approaches for delivering
poorly soluble drugs. In ASDs, polymeric materials serve as the carriers in which the drugs …

Stable amorphous solid dispersion of flubendazole with high loading via electrospinning

J Becelaere, E Van Den Broeck, E Schoolaert… - Journal of Controlled …, 2022 - Elsevier
In this work, an important step is taken towards the bioavailability improvement of poorly
water-soluble drugs, such as flubendazole (Flu), posing a challenge in the current …

Representing polymers as periodic graphs with learned descriptors for accurate polymer property predictions

ER Antoniuk, P Li, B Kailkhura… - Journal of Chemical …, 2022 - ACS Publications
Accurately predicting new polymers' properties with machine learning models apriori to
synthesis has potential to significantly accelerate new polymers' discovery and …

The influence of molecular shape on reorientation dynamics of sizable glass-forming isomers at ambient and elevated pressure

A Błażytko, M Rams-Baron, M Paluch - Scientific Reports, 2024 - nature.com
We used dielectric spectroscopy to access the molecular dynamics of three isomers with a
structure based on a sizable, partially rigid, and non-polar core connected to a polar …

Impact of the polymer dispersity on the properties of curcumin/polyvinylpyrrolidone amorphous solid dispersions

S Samsoen, E Dudognon, G Le Fer, D Fournier… - International Journal of …, 2024 - Elsevier
Amorphous solid dispersions (ASD) are known to enhance the absorption of poorly water-
soluble drugs. In this work we synthesise well-defined Polyvinylpyrrolidone (PVP) to …

Effect of polymer hydrophobicity on the stability of amorphous solid dispersions and supersaturated solutions of a hydrophobic pharmaceutical

DS Frank, AJ Matzger - Molecular pharmaceutics, 2019 - ACS Publications
Amorphous solid dispersions of pharmaceuticals often show improved solubility over
crystalline forms. However, the crystallization of amorphous solid dispersions during …

The Impact of Various Poly (vinylpyrrolidone) Polymers on the Crystallization Process of Metronidazole

L Orszulak, T Lamrani, M Tarnacka, B Hachuła… - Pharmaceutics, 2024 - mdpi.com
In this paper, we propose one-step synthetic strategies for obtaining well-defined linear and
star-shaped polyvinylpyrrolidone (lin PVP and star PVP). The produced macromolecules …

Positron annihilation lifetime spectroscopy as a special technique for the solid-state characterization of pharmaceutical excipients, drug delivery systems, and medical …

MM Shokoya, BM Benkő, K Süvegh, R Zelkó, I Sebe - Pharmaceuticals, 2023 - mdpi.com
The aims of this systematic review are to explore the possibilities of using the positron
annihilation lifetime spectroscopy (PALS) method in the pharmaceutical industry and to …

Effect of drug–polymer interactions through hypromellose acetate succinate substituents on the physical stability on solid dispersions studied by fourier-transform …

Y Ishizuka, K Ueda, H Okada, J Takeda… - Molecular …, 2019 - ACS Publications
The present study evaluated the specific intermolecular interactions between
carbamazepine (CBZ) and substituents of hypromellose acetate succinate (HPMC-AS), as …