ArticleChemistry (Weinheim an der Bergstrasse, Germany)2020
Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed, 45 citations in OpenAlex.
- Organic Salts as Supramolecular Hosts with Various Applications.ACS omega · 2025Review
- Understanding the Synthon Preferences in Molecular Ionic Cocrystals of Trimethoprim-An Experimental and Computational Study.ACS omega · 2025Article
- Mechanochemistry for the Sustainable Synthesis of Organic Hole Transport Materials in Perovskite Solar Cells.Crystal growth & design · 2025Article
- Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Trimesic Acid as a Building Block for Ternary and Quaternary Salts and Salt Cocrystals.Crystal growth & design · 2024Article
- Prioritizing Computational Cocrystal Prediction Methods for Experimental Researchers: A Review to Find Efficient, Cost-Effective, and User-Friendly Approaches.International journal of molecular sciences · 2024Review
- Porous isoreticular non-metal organic frameworks.Nature · 2024Article
- Enhanced NSAIDs Solubility in Drug-Drug Formulations with Ciprofloxacin.International journal of molecular sciences · 2023Article
- Efficient Screening of Coformers for Active Pharmaceutical Ingredient Cocrystallization.Crystal growth & design · 2022Article
- Formation of Salts and Molecular Ionic Cocrystals of Fluoroquinolones and α,ω-Dicarboxylic Acids.Crystal growth & design · 2022Article
- Mechanosynthesis of Higher-Order Cocrystals: Tuning Order, Functionality and Size in Cocrystal Design*.Angewandte Chemie (International ed. in English) · 2021Article
- Challenges and opportunities of pharmaceutical cocrystals: a focused review on non-steroidal anti-inflammatory drugs.RSC medicinal chemistry · 2021Review
- Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 2 countries.
Funding
Abstract
The discovery of molecular ionic cocrystals (ICCs) of active pharmaceutical ingredients (APIs) widens the opportunities for optimizing the physicochemical properties of APIs whilst facilitating the delivery of multiple therapeutic agents. However, ICCs are often observed serendipitously in crystallization screens and the factors dictating their crystallization are poorly understood. We demonstrate here that mechanochemical ball milling is a versatile technique for the reproducible synthesis of ternary molecular ICCs in less than 30 min of grinding with or without solvent. Computational crystal structure prediction (CSP) calculations have been performed on ternary molecular ICCs for the first time and the observed crystal structures of all the ICCs were correctly predicted. Periodic dispersion-corrected DFT calculations revealed that all the ICCs are thermodynamically stable (mean stabilization energy=-2 kJ mol
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.