Molecular simulations in drug delivery: Opportunities and challenges

RS Katiyar, PK Jha - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Molecular simulations are promising tools for in silico design of drug delivery formulations,
as they provide a prediction of formulation properties prior to synthesis thus minimizing the …

[HTML][HTML] Role of crystal disorder and mechanoactivation in solid-state stability of pharmaceuticals

J Iyer, M Brunsteiner, D Modhave, A Paudel - Journal of Pharmaceutical …, 2023 - Elsevier
Common energy-intensive processes applied in oral solid dosage development, such as
milling, sieving, blending, compaction, etc. generate particles with surface and bulk crystal …

Sustainable and efficient skin absorption behaviour of transdermal drug: The effect of the release kinetics of permeation enhancer

J Ruan, C Liu, H Song, T Zhong, P Quan… - International Journal of …, 2022 - Elsevier
At present, how the release kinetics of permeation enhancers affected their enhancement
efficacy on drug skin absorption and its molecular mechanisms remained unclear. Herein …

Molecular dynamics simulation of amorphous indomethacin

TX Xiang, BD Anderson - Molecular pharmaceutics, 2013 - ACS Publications
Molecular dynamics (MD) simulations have been conducted using an assembly consisting
of 105 indomethacin (IMC) molecules and 12 water molecules to investigate the underlying …

Effect of external and internal plasticization on the glass transition temperature of (Meth) acrylate polymers studied with molecular dynamics simulations and …

M Klähn, R Krishnan, JM Phang, FCH Lim… - Polymer, 2019 - Elsevier
The differences between internal and external plasticization as well as how the molecular
structure of a plasticizer effects the glass transition temperature, T g, of a (meth) acrylate …

Effect of temperature increase during the tableting of pharmaceutical materials

M Cespi, G Bonacucina, L Casettari, S Ronchi… - International journal of …, 2013 - Elsevier
Scale-up of tableting process is particularly difficult due to specific concerns related
exclusively to the process itself and that cannot be determined on a smaller scale, which are …

Combining experimental and computational techniques to understand and improve dry powder inhalers

V Chaugule, CY Wong, K Inthavong… - Expert Opinion on …, 2022 - Taylor & Francis
ABSTRACT Introduction Dry Powder Inhalers (DPIs) continue to be developed to deliver an
expanding range of drugs to treat an ever-increasing range of medical conditions; with each …

Chitosan-Coated MIL-100 (Fe) as an Anticancer Drug Carrier: Theoretical and Experimental Investigation

S Tohidi, M Aghaie-Khafri - ACS Medicinal Chemistry Letters, 2023 - ACS Publications
MIL-100 (Fe) was synthesized under biofriendly conditions at room temperature and
pressure using iron (II) chloride as the source of iron, and it was coated with chitosan (CS), a …

Humidity affects the morphology of particles emitted from beclomethasone dipropionate pressurized metered dose inhalers

JW Ivey, P Bhambri, TK Church, DA Lewis… - International Journal of …, 2017 - Elsevier
The effects of propellant type, cosolvent content, and air humidity on the morphology and
solid phase of the particles produced from solution pressurized metered dose inhalers …

Towards the bioequivalence of pressurised metered dose inhalers 1: design and characterisation of aerodynamically equivalent beclomethasone dipropionate …

DA Lewis, PM Young, F Buttini, T Church… - European Journal of …, 2014 - Elsevier
A series of semi-empirical equations were utilised to design two solution based pressurised
metered dose inhaler (pMDI) formulations, with equivalent aerosol performance but different …