Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water: Hydrogen bond analysis

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Standard

Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water : Hydrogen bond analysis. / Deng, Yuehua; Liu, Shiyuan; Jiang, Yanbin; Grohganz, Holger; Rades, Thomas.

I: Chemical Engineering Science, Bind 296, 120232, 2024.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Deng, Y, Liu, S, Jiang, Y, Grohganz, H & Rades, T 2024, 'Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water: Hydrogen bond analysis', Chemical Engineering Science, bind 296, 120232. https://doi.org/10.1016/j.ces.2024.120232

APA

Deng, Y., Liu, S., Jiang, Y., Grohganz, H., & Rades, T. (2024). Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water: Hydrogen bond analysis. Chemical Engineering Science, 296, [120232]. https://doi.org/10.1016/j.ces.2024.120232

Vancouver

Deng Y, Liu S, Jiang Y, Grohganz H, Rades T. Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water: Hydrogen bond analysis. Chemical Engineering Science. 2024;296. 120232. https://doi.org/10.1016/j.ces.2024.120232

Author

Deng, Yuehua ; Liu, Shiyuan ; Jiang, Yanbin ; Grohganz, Holger ; Rades, Thomas. / Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water : Hydrogen bond analysis. I: Chemical Engineering Science. 2024 ; Bind 296.

Bibtex

@article{902b13e3170c42038bd5fbde13099b42,
title = "Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water: Hydrogen bond analysis",
abstract = "Pharmaceutical multi-component solid forms, including salts, co-crystals and co-amorphous systems (COAMs), are used to modify the physicochemical and pharmaco-kinetic properties of these drugs. Gefitinib and two co-formers, bumetanide and furosemide, form salt hydrates in the presence of water and COAMs in the absence of water using solvent evaporation method. Molecular dynamic simulation and isolated water analysis reveal that water molecules play a multi-faceted role in stabilizing the crystalline salt hydrate systems by reducing the total energy of the system, establishing hydrogen bonds, and maintaining the crystalline 3D structures. Salt hydrates are also formed in the presence of water using liquid-assisted grinding. In the absence of water, intermolecular interactions between Gefitinib and co-formers facilitate the formation of COAMs during ball milling and quench cooling, i.e., in the absence of water. These findings provide valuable insights to the formation of salt hydrates and COAMs by controlling the presence of water.",
keywords = "Co-amorphous, Hydrogen bond, Molecular dynamics simulation, Salt hydrate",
author = "Yuehua Deng and Shiyuan Liu and Yanbin Jiang and Holger Grohganz and Thomas Rades",
note = "Publisher Copyright: {\textcopyright} 2024 Elsevier Ltd",
year = "2024",
doi = "10.1016/j.ces.2024.120232",
language = "English",
volume = "296",
journal = "Chemical Engineering Science",
issn = "0009-2509",
publisher = "Pergamon Press",

}

RIS

TY - JOUR

T1 - Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water

T2 - Hydrogen bond analysis

AU - Deng, Yuehua

AU - Liu, Shiyuan

AU - Jiang, Yanbin

AU - Grohganz, Holger

AU - Rades, Thomas

N1 - Publisher Copyright: © 2024 Elsevier Ltd

PY - 2024

Y1 - 2024

N2 - Pharmaceutical multi-component solid forms, including salts, co-crystals and co-amorphous systems (COAMs), are used to modify the physicochemical and pharmaco-kinetic properties of these drugs. Gefitinib and two co-formers, bumetanide and furosemide, form salt hydrates in the presence of water and COAMs in the absence of water using solvent evaporation method. Molecular dynamic simulation and isolated water analysis reveal that water molecules play a multi-faceted role in stabilizing the crystalline salt hydrate systems by reducing the total energy of the system, establishing hydrogen bonds, and maintaining the crystalline 3D structures. Salt hydrates are also formed in the presence of water using liquid-assisted grinding. In the absence of water, intermolecular interactions between Gefitinib and co-formers facilitate the formation of COAMs during ball milling and quench cooling, i.e., in the absence of water. These findings provide valuable insights to the formation of salt hydrates and COAMs by controlling the presence of water.

AB - Pharmaceutical multi-component solid forms, including salts, co-crystals and co-amorphous systems (COAMs), are used to modify the physicochemical and pharmaco-kinetic properties of these drugs. Gefitinib and two co-formers, bumetanide and furosemide, form salt hydrates in the presence of water and COAMs in the absence of water using solvent evaporation method. Molecular dynamic simulation and isolated water analysis reveal that water molecules play a multi-faceted role in stabilizing the crystalline salt hydrate systems by reducing the total energy of the system, establishing hydrogen bonds, and maintaining the crystalline 3D structures. Salt hydrates are also formed in the presence of water using liquid-assisted grinding. In the absence of water, intermolecular interactions between Gefitinib and co-formers facilitate the formation of COAMs during ball milling and quench cooling, i.e., in the absence of water. These findings provide valuable insights to the formation of salt hydrates and COAMs by controlling the presence of water.

KW - Co-amorphous

KW - Hydrogen bond

KW - Molecular dynamics simulation

KW - Salt hydrate

U2 - 10.1016/j.ces.2024.120232

DO - 10.1016/j.ces.2024.120232

M3 - Journal article

AN - SCOPUS:85192676733

VL - 296

JO - Chemical Engineering Science

JF - Chemical Engineering Science

SN - 0009-2509

M1 - 120232

ER -

ID: 392979380