Combined virtual and experimental screening of multicomponent crystals of 2,4-dichlorophenoxyacetic acid

Li, Jiulong; Li, Chang; Ji, Xu; Sun, Qin; Li, Zhi; Li, He; Zhou, Lina; Jing, Dingding; Gong, Junbo; Chen, Wei

doi:10.1039/d2nj00536k

Cited by 9 publications

(8 citation statements)

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“…When H ex < 0, indicating that the compound interacts strongly in its supercooled solution and prefers the enthalpy of the mixture to that of the pure component liquid . In summary, the more negative H ex , the higher the probability of both forming solavates . The selected solvents were used as coformers, and the COSMO-RS model was used to predict the ability to form solvates.…”

Section: Methodsmentioning

confidence: 99%

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Exploration of the Solid Forms of Cepharanthine: Crystal Structure and Phase Transformation

Wang

Zhou

et al. 2023

Crystal Growth & Design

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Recently, researchers found the abilities of cepharanthine (CEP) to prevent and treat coronavirus. However, the study about CEP solid forms has been rarely reported. In this study, the crystal structure of CEP form I was first solved, and eight solvates were screened and discovered based on the conductor-like screening model for real solvents. The crystal structures of five solvates of CEP with methanol (SMeOH), acetonitrile (SACN), methyl acetate (SMA), ethyl acetate (SEA), and butyl acetate (SBA) were solved. The results showed that five solvates belonged to isolated-site solvates. Hydrogen bonding between the solvent molecule and the active pharmaceutical ingredient molecule was present only in SMeOH. The remaining four solvates formed C–H···O weak hydrogen bonds and C–H···π interactions between the host and guest. The mechanism of solvate formation was explained by calculating the packing coefficients, and it was proved that the introduction of solvent molecules mainly made the crystal structure packed more effectively. In addition, the desolvation of the five solvates were studied and found that the desolvation of SMeOH followed a cooperative mechanism, while SACN, SMA, SEA, and SBA conformed to a destruction-collapse mechanism.

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Section: Methodsmentioning

confidence: 99%

“…47 In summary, the more negative H ex , the higher the probability of both forming solavates. 48 The selected solvents were used as coformers, and the COSMO-RS model was used to predict the ability to form solvates. The DMol3 module in Material Studio software was used to calculate the cosmo file for CEP.…”

Section: Preparation Of Acetone Solvate (S Ace )mentioning

confidence: 99%

Exploration of the Solid Forms of Cepharanthine: Crystal Structure and Phase Transformation

Wang

Zhou

et al. 2023

Crystal Growth & Design

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“…Nevertheless, the limited water solubility of 2,4-D poses a challenge to its efficacy. In order to enhance its water solubility, several salts of 2,4-D have been synthesized, as illustrated in Figure a. , Notably, as depicted in Figure b, the water solubility of 2,4-D – –imidazole + salt exhibits a remarkable increase of 69-fold.…”

Section: Application Scenarios Of Solid-state Formsmentioning

confidence: 99%

Pursuing Green and Efficient Agriculture from Molecular Assembly: A Review of Solid-State Forms on Agrochemicals

Xiao

Cui

et al. 2023

J. Agric. Food Chem.

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Achieving rapid global agricultural development while maintaining ecological harmony is a major challenge of the new millennium. Meeting this challenge requires the development of efficient and environmentally friendly agrochemicals, including pesticides and fertilizers. Molecular assembly, as a promising strategy, has garnered significant attention in recent years for the development of advanced solid-state forms of agrochemicals. In this review, we present the potential and recent advancements of solid-state forms, such as polymorphs, cocrystals/salts, solvates, inclusion compounds, and the amorphous state, for the production of high-efficiency and low-polluting agrochemical products. We provide an overview of the concepts and preparation methods of these solid-state forms, followed by an exploration of their applications in sustainable agriculture. Specifically, we highlight their value in enhancing pesticide solubility, enabling controlled release of chemical fertilizers, and reducing off-target risks. Lastly, we discuss the challenges and prospects associated with the utilization of solid-state forms for the advancement of environmentally friendly and efficient agriculture.

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“…A survey of the Cambridge Structural Database 28 (CSD version 5.43, update 4 from Nov 2022) using ETZ as the target molecule resulted in 52 hits. After excluding hits with only ETZ molecules, we were left with 49 hits, which corresponded to multicomponent crystals, including cocrystals 4,12,[14][15][16]18,[29][30][31][32][33][34][35][36][37] and solvates. 17,[38][39][40][41] A robust R 2 2 (8) amide-amide homosynthon was observed in the crystal structure of ETZ.…”

Section: Coformer Selectionmentioning

confidence: 99%

Evaluation of synthon influence on ethenzamide–polyphenol pharmaceutical cocrystals

et al. 2023

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Combined virtual and experimental screening of multicomponent crystals of 2,4-dichlorophenoxyacetic acid

Abstract: 2,4-Dichlorophenoxyacetic acid (2,4-D) is an herbicide and plant growth regulator widely applied in crop production. New multicomponent crystals of 2,4-D have been discovered by a combined virtual and experimental cocrystal...

Cited by 9 publications

References 64 publications

Exploration of the Solid Forms of Cepharanthine: Crystal Structure and Phase Transformation

Exploration of the Solid Forms of Cepharanthine: Crystal Structure and Phase Transformation

Pursuing Green and Efficient Agriculture from Molecular Assembly: A Review of Solid-State Forms on Agrochemicals

Evaluation of synthon influence on ethenzamide–polyphenol pharmaceutical cocrystals

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