4.7 Article

Theoretical and Structural Understanding of the Different Factors Influencing the Formation of Multicomponent Crystals of 2,4-Dichlorophenoxyacetic Acid with N-heterocyclic Compounds

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Similar but Not the Same: Difference in the Ability to Form Cocrystals between Nimesulide and the Pyridine Analogues

Mengwei Wang et al.

Summary: By utilizing the widespread amino-pyridine synthon, Nimesulide was selected as the host component while a series of pyridine analogues were chosen as coformers, leading to the successful formation of new cocrystals. However, cocrystals between NMS and some pyridine analogues were not identified due to factors such as molecular flexibility and hydrogen bond acceptor strengths. Quantitative calculations revealed that molecular electrostatic potential, hydrogen bond acceptor strengths, molecular flexibility, and the horizontal distance of coformers' N atom projections have a significant impact on the formation of cocrystals.

CRYSTAL GROWTH & DESIGN (2021)

Article Chemistry, Multidisciplinary

Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation

Sibananda G. Dash et al.

Summary: The study utilized a rational coformer screening methodology to identify new multicomponent solid preformulations of 2-aryl propionate class of nonsteroidal anti-inflammatory drugs. The computational results were validated against experimental data and used for optimizing the cocrystal screening methodology for the drug zaltoprofen. A new polymorph and three new cocrystal forms of zaltoprofen were reported in the study, along with one new salt and two new cocrystals of (+)-ibuprofen from the same drug family. Additionally, the study proposed incorporating secondary heteromeric interactions formed by homo/heterodimer for improving the predictability of the molecular electrostatic potential (MESP) based screening.

CRYSTAL GROWTH & DESIGN (2021)

Article Chemistry, Multidisciplinary

Cocrystals of Propylthiouracil and Nutraceuticals toward Sustained-Release: Design, Structure Analysis, and Solid-State Characterization

Yuntian Xiao et al.

Summary: This study discovered four new cocrystals of propylthiouracil (PTU) with nutritional coformers, showing excellent stability and sustained-release effects, especially the PTU-KA cocrystal. The sustained-release effect may be attributed to enhanced lattice energies and hydrophobic interactions.

CRYSTAL GROWTH & DESIGN (2021)

Article Chemistry, Multidisciplinary

Virtual Cocrystal Screening Methods as Tools to Understand the Formation of Pharmaceutical Cocrystals-A Case Study of Linezolid, a Wide-Range Antibacterial Drug

Mehrnaz Khalaji et al.

Summary: Experimental mechanochemical screening of cocrystals with linezolid resulted in the formation of multiple new crystal phases. Virtual cocrystal screening tools, particularly molecular electrostatic potential maps, can help understand molecules' preferences for forming cocrystals with specific coformers. Molecular conformation influences prediction outcomes, with the electrostatic potential map method being more consistent with experimental results compared to molecular complementarity and hydrogen bond propensity tools.

CRYSTAL GROWTH & DESIGN (2021)

Article Chemistry, Multidisciplinary

Intermolecular Interactions and Solubility Behavior of Multicomponent Crystal Forms of Orotic Acid: Prediction and Experiments

Bo Lin et al.

Summary: The study predicts the possibility of multicomponent crystal forms between OA and various coformers using different techniques, and successfully identifies six new multicomponent crystal forms. All salts exhibit higher solubility and faster dissolution rate compared to OA, attributed to the strength of the crystal lattice and solvation of components.

CRYSTAL GROWTH & DESIGN (2021)

Article Chemistry, Multidisciplinary

Evaluation on Cocrystal Screening Methods and Synthesis of Multicomponent Crystals: A Case Study

Di Wu et al.

Summary: This study evaluated three different predictive methods and their combinations during the cocrystallization process, finding that the COSMO-RS approach offered the best predictive results for the MOP system. When combined with molecular complementarity analysis, the success rate was further improved. The HSP method did not deliver satisfactory outcomes in this system. Overall, 21 new solid phases of MOP were observed experimentally, and their properties were characterized through various analyses, enriching the understanding of coformer selection for multicomponent crystals.

CRYSTAL GROWTH & DESIGN (2021)

Article Chemistry, Multidisciplinary

Design of Spherical Crystallization of Active Pharmaceutical Ingredients via a Highly Efficient Strategy: From Screening to Preparation

Yiming Ma et al.

Summary: This work aims to develop a highly efficient spherical crystallization process based on liquid-liquid phase separation (LLPS) from screening to preparation stage. Machine learning models were used to predict LLPS for an API, with water and ethanol chosen as solvents to reduce toxicity and energy consumption.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2021)

Review Chemistry, Multidisciplinary

Variable stoichiometry cocrystals: occurrence and significance

Basanta Saikia et al.

Summary: The occurrence of variable stoichiometry cocrystals provides the possibility of acquiring more solid forms of the same system. The control of stoichiometry is crucial for maintaining purity and protecting intellectual property rights. Analyses of structures, synthetic methodologies, and properties of reported variable stoichiometry organic cocrystals in the past decade have been conducted, with discussions on their controlled production for drug formulation purposes. This review also aims to provide an understanding of the factors responsible for the variation in stoichiometry in cocrystals, which mainly stems from differences in properties covered by intellectual property rights.

CRYSTENGCOMM (2021)

Article Chemistry, Multidisciplinary

Mercury 4.0: from visualization to analysis, design and prediction

Clare F. Macrae et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2020)

Article Chemistry, Multidisciplinary

Concerning Elusive Crystal Forms: The Case of Paracetamol

Yumin Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Multidisciplinary

Enhanced Aqueous Solubility of the Solid Forms of a BCS Class-II Anti-Tuberculosis Drug, Prothionamide

S. Amrutha et al.

CRYSTAL GROWTH & DESIGN (2020)

Article Chemistry, Multidisciplinary

Improving Solubility of Poorly Soluble Abiraterone Acetate by Cocrystal Design Aided by In Silico Screening

Ramanaiah Chennuru et al.

CRYSTAL GROWTH & DESIGN (2020)

Article Chemistry, Multidisciplinary

Solvate Prediction for Pharmaceutical Organic Molecules with Machine Learning

Dongyue Xin et al.

CRYSTAL GROWTH & DESIGN (2019)

Editorial Material Agriculture, Multidisciplinary

Systemic Herbicide 2,4-Dichlorophenoxyacetic Acid Is Another Hormetin: What Does It Mean for Agriculture and the Environment?

Evgenios Agathokleous et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2019)

Article Pharmacology & Pharmacy

Reliability of the Hansen solubility parameters as co-crystal formation prediction tool

Ala Salem et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2019)

Article Chemistry, Multidisciplinary

Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics

Christoph Loschen et al.

CRYSTAL GROWTH & DESIGN (2018)

Article Agriculture, Multidisciplinary

Dicationic Ionic Liquids of Herbicide 2,4-Dichlorophenoxyacetic Acid with Reduced Negative Effects on Environment

Junfan Niu et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2018)

Review Chemistry, Multidisciplinary

Co-crystal synthesis: fact, fancy, and great expectations

C. A. Gunawardana et al.

CHEMICAL COMMUNICATIONS (2018)

Article Chemistry, Multidisciplinary

Evaluating the Energetic Driving Force for Cocrystal Formation

Christopher R. Taylor et al.

CRYSTAL GROWTH & DESIGN (2018)

Article Chemistry, Multidisciplinary

Acid-base crystalline complexes and the pKa rule

Aurora J. Cruz-Cabeza

CRYSTENGCOMM (2012)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Medicinal

Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation

Yuriy A. Abramov et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2012)

Review Chemistry, Physical

Comparison of Computational Methods for Atomic Charges

Lu Tian et al.

ACTA PHYSICO-CHIMICA SINICA (2012)

Article Pharmacology & Pharmacy

Hansen solubility parameter as a tool to predict cocrystal formation

Mohammad Amin Mohammad et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2011)

Article Chemistry, Multidisciplinary

Virtual cocrystal screening

Daniele Musumeci et al.

CHEMICAL SCIENCE (2011)

Review Chemistry, Multidisciplinary

The COSMO and COSMO-RS solvation models

Andreas Klamt

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Chemistry, Multidisciplinary

Cambridge Structural Database Analysis of Molecular Complementarity in Cocrystals

Laszlo Fabian

CRYSTAL GROWTH & DESIGN (2009)

Review Chemistry, Multidisciplinary

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

Nizar Issa et al.

CRYSTAL GROWTH & DESIGN (2009)

Article Chemistry, Multidisciplinary

Ritonavir: An extraordinary example of conformational polymorphism

J Bauer et al.

PHARMACEUTICAL RESEARCH (2001)