The main problem occurring at the early stages of cocrystal search is the choice of an effective screening technique. Among the most popular techniques of obtaining cocrystals are crystallization from solution, crystallization from melt and solvent-drop grinding. This paper represents a comparative analysis of the following screening techniques: DSC cocrystal screening method, thermal microscopy and saturation temperature method. The efficiency of different techniques of cocrystal screening was checked in 18 systems. Benzamide and benzoic acid derivatives were chosen as model systems due to their ability to form acid-amide supramolecular heterosynthon. The screening has confirmed the formation of 6 new cocrystals. The screening by the saturation temperature method has the highest screen-out rate but the smallest range of application. DSC screening has a satisfactory accuracy and allows screening over a short time. Thermal microscopy is most efficient as an additional technique used to interpret ambiguous DSC screening results. The study also included an analysis of the influence of solvent type and component solubility on cocrystal formation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.ejps.2014.09.003 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun
January 2025
Department of Chemistry, Columbia University, New York, NY, USA.
Variants of SARS-CoV-2 have continued to emerge across the world and cause hundreds of deaths each week. Due to the limited efficacy of vaccines against SARS-CoV-2 and resistance to current therapies, additional anti-viral therapeutics with pan-coronavirus activity are of high interest. Here, we screen 2.
View Article and Find Full Text PDFPhenomics-based Discovery of Novel Orthosteric Choline Kinase Inhibitors.
Angew Chem Int Ed Engl
December 2024
University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, NDM Research Building, Roosevelt Drive, OX3 7FZ, Oxford, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
Article Synopsis
- CHKA is a key player in cell metabolism and is linked to cancer and immune function, but developing effective inhibitors has been challenging.
- Researchers discovered that CHKA is an off-target for specific inhibitors, which helps clarify previous inconsistencies in related studies.
- Modulating CHKA affects immune responses, particularly B-cell maturation and IgG secretion, indicating its significant role in immune signaling.
PharmRL: pharmacophore elucidation with deep geometric reinforcement learning.
BMC Biol
December 2024
Computational & Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA.
Background: Molecular interactions between proteins and their ligands are important for drug design. A pharmacophore consists of favorable molecular interactions in a protein binding site and can be utilized for virtual screening. Pharmacophores are easiest to identify from co-crystal structures of a bound protein-ligand complex.
View Article and Find Full Text PDFOptimization of physicochemical properties of theophylline by forming cocrystals with amino acids.
RSC Adv
December 2024
Beijing City Key Laboratory of Polymorphic Drugs, Center of Pharmaceutical Polymorphs, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College Beijing 100050 P.R. China
This study presents the synthesis and characterization of novel cocrystal structures of theophylline (THE) with the amino acids gamma-aminobutyric acid (GABA) and l-arginine (ARG). Despite a large number of reports about THE cocrystals, no crystallographic parameters of cocrystals formed by THE and amino acids have been reported. THE is characterized by low solubility, while amino acids as cocrystal co-formers (CCFs) are increasingly recognized for their high solubility and safety.
View Article and Find Full Text PDFDocking‑based virtual screening of BRD4 (BD1) inhibitors: assessment of docking methods, scoring functions and in silico molecular properties.
BMC Chem
December 2024
Phase I Clinical Trial Center, Beijing Shijitan Hospital, Capital Medical University, Beijing, 100038, China.
To enhance the accuracy of virtual screening for bromodomain-containing protein 4 (BRD4) inhibitors, two docking protocols and seven scoring functions were compared. A total of 73 crystal structures of BRD4 (BD1) complexes were selected for analysis. Firstly, docking was carried out using both the LibDock and CDOCKER methods.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!