Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139259 - 139259
Опубликована: Июль 10, 2024
Язык: Английский
Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139259 - 139259
Опубликована: Июль 10, 2024
Язык: Английский
International Journal of Molecular Sciences, Год журнала: 2024, Номер 25(22), С. 12045 - 12045
Опубликована: Ноя. 9, 2024
Pharmaceutical cocrystals offer a versatile approach to enhancing the properties of drug compounds, making them an important tool in formulation and development by improving therapeutic performance patient experience pharmaceutical products. The prediction involves using computational theoretical methods identify potential cocrystal formers understand interactions between active ingredient coformers. This process aims predict whether two or more molecules can form stable structure before performing experimental synthesis, thus saving time resources. In this review, commonly used are first overviewed then evaluated based on three criteria: efficiency, cost-effectiveness, user-friendliness. Based these considerations, we suggest researchers without strong experiences which tools should be tested as step workflow rational design cocrystals. However, optimal choice depends specific needs resources, combining from different categories powerful approach.
Язык: Английский
Процитировано
3Crystal Growth & Design, Год журнала: 2025, Номер unknown
Опубликована: Янв. 8, 2025
Cocrystallization has become an increasingly attractive method for the separation of chiral active pharmaceutical ingredients (API). However, screening process coformers (CFs) that are capable cocrystallizing with API and further producing cocrystals suitable enantiomeric resolution is often time-consuming may not always give desired results. One promising approaches involves prediction CF structures based on modification structure a known successful particular target molecule. This can lead to formation new different space groups be more resolution. In this study, we propose four similar malic acid, which been shown form diastereomeric praziquantel (PZQ), including tartaric methylsuccinic 2,3-dimethylsuccinic 2,2-dimethylsuccinic acid. Our findings demonstrated these CFs generate cocrystal PZQ some crystallized in Sohncke group, allows only enantiomerically pure crystal structure. Notably, meso-2,3-dimethylsuccinic acid shows potential forming rare conglomerate cocrystal. Furthermore, energetic was revealed by DFT calculation.
Язык: Английский
Процитировано
0Elsevier eBooks, Год журнала: 2025, Номер unknown
Опубликована: Янв. 1, 2025
Язык: Английский
Процитировано
0Burger's Medicinal Chemistry and Drug Discovery, Год журнала: 2025, Номер unknown, С. 1 - 62
Опубликована: Май 26, 2025
Abstract Pharmaceutical cocrystals offer the ability to tune solubility, permeability, tableting, and bioavailability of a solid, oral drug formulation without changing chemical structure molecule. Crystal engineering pharmaceutical salts via supramolecular heterosynthons with acceptable generally recognized as safe (GRAS) coformers provides platform technology for improving efficacy optimal delivery. With almost 90% drugs in Biopharmaceutics Classification System (BCS) class II IV suffering from low‐solubility and/or low‐permeability challenges, have provided an opportune intervention populating pipeline over past decade. From prototype cocrystal itraconazole‐succinic acid first salt‐cocrystal complex Entresto containing valsartan‐sacubitril, this review covers origins subject early 2000s peak growth curve model systems between 2005 2015, successful lab‐to‐market translation witnessed The combined application machine learning neural network tools is bringing speed accuracy research exercise designing drug–coformer therapeutic properties. This article snapshot summary latest trends leading discovery, development, continuous manufacturing.
Язык: Английский
Процитировано
0Burger's Medicinal Chemistry and Drug Discovery, Год журнала: 2025, Номер unknown, С. 1 - 57
Опубликована: Май 26, 2025
Abstract Using artificial intelligence and machine learning, computational tools are increasingly accelerating new medicine discovery. Applications to the stages of drug discovery, including target identification, hit lead optimization, developability assessment, described. This chapter provides a compilation databases, software packages, web‐based applications for evaluation, optimization molecules.
Язык: Английский
Процитировано
0Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139259 - 139259
Опубликована: Июль 10, 2024
Язык: Английский
Процитировано
0