Evidence map›Paper›PMID 37833571›Full record

ArticlePharmaceutical research2024

Hydration Mechanism and Its Effect on the Solubility of Aripiprazole.

Zhixin Zheng, Xin Huang, Na Wang, Ting Wang, Lina Zhou, Zhao Xu, Guibin Chen, Wan Cao, Hongxun Hao

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Article in Pharmaceutical research, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
  2. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

9 authors.

Zhixin ZhengThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Xin HuangThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China. x_huang@tju.edu.cn.
Na WangThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Ting WangThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Lina ZhouThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Zhao XuThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Guibin ChenZhejiang Sundoc Pharmaceutical Science and Tech Co., Ltd, Hangzhou, China, 310051, Zhejiang.
Wan CaoZhejiang Sundoc Pharmaceutical Science and Tech Co., Ltd, Hangzhou, China, 310051, Zhejiang.
Hongxun HaoThe National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China. hongxunhao@tju.edu.cn.

Funding

National Natural Science Foundation of China 21908159National Natural Science Foundation of China 21978201
6 · The paper itself

Abstract

proposeThe propose is to investigate the reasons for the insolubility of Form III in water and to explore the mechanism of the hydration process of Form III.

methodsThe conformational and cohesive energies of Form III and Form H1 were calculated using Gaussian 16 and Crystal Explorer 17. Gaussian 16 and Multiwfn 3.8 was used to calculate the molecular surface electrostatic potential of Form III and Form H1 and to calculate the energies of the stronger intermolecular interactions in the crystal structure. The behaviors of Form III in water were simulated using Gromacs 2020.6. Finally, the hydration process from Form III to Form H1 was monitored in situ using Raman spectroscopy.

resultsThe conformational energies of Form III and H1 are almost the same. The cohesion energy of Form H1 is much larger than that of Form III because both number of hydrogen bonds and van der Waals interactions are higher in the Form H1. During the simulation, the supercell of APZ form a supramolecular cluster. Several molecules manually dismantled from the cluster spontaneously combine to form new molecular clusters. Both increases in temperature and external energy input accelerate the hydration process.

conclusionsMore hydrogen bonds and strong van der Waals interactions in Form H1 lead to a greater stability. The overall decrease in polarity and the strong binding effect on APZ molecule clusters due to intermolecular interactions lead to the water insolubility of Form III. The hydration process from Form III to Form H1 follows a novel, dandelion sowing-like hydration mechanism.

Indexed as

WaterAripiprazoleComputer SimulationSolubilityTemperatureAripiprazoleWateraripiprazoledandelion-sowingenergy analysishydration mechanismwater-insoluble

Identifiers

PMID37833571

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