Hirshfeld surface and electrostatic potential surface analysis of clozapine and its solubility and molecular interactions in aqueous blends

Yao, Xinding; Wang, Zhenwei; Geng, Yue; Zhao, Hongkun; Rahimpour, Elaheh; Acree, William E.; Jouyban, Abolghasem

doi:10.1016/j.molliq.2022.119328

Cited by 22 publications

(8 citation statements)

References 52 publications

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“…According to the international guidelines, the main variables for testing the bioequivalence of two formulations are the area under the plasma concentration-time curve (AUC) and the peak concentration (C max ) (65,66). For the inhaled drugs, however, many factors, including age, sex, education, duration of the disease, type of inhaler used, correct inhalation technique, or use of several inhalers, can influence AUC and C max effectiveness of drugs for inhalation (67-69).…”

Section: Figure 1 the Advantages And Disadvantages Of Ebc Analysismentioning

confidence: 99%

Applications of Exhaled Breath Condensate Analysis for Drug Monitoring and Bioequivalence Study of Inhaled Drugs

Hashemzadeh¹,

Rahimpour²,

Jouyban

2023

J Pharm Pharm Sci

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The exhaled breath condensate (EBC) presents a simple and non-invasive alternative approach for bioequivalence assessments and therapeutic drug monitoring of inhaled drugs. EBC better represents the drug at the site of action and eliminates the possibility of the contribution of a swallowed portion of the dose when systemic bioavailability is used for assessment. This review summarizes the recently reported analytical methods for the quantification of drugs in EBC. It also discusses the difficulties in the bioequivalence evaluation criteria of generic orally inhaled drug products suggested by various regulatory agencies that may be eliminated using the EBC analysis approach.

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Section: Figure 1 the Advantages And Disadvantages Of Ebc Analysismentioning

confidence: 99%

Applications of Exhaled Breath Condensate Analysis for Drug Monitoring and Bioequivalence Study of Inhaled Drugs

Hashemzadeh¹,

Rahimpour²,

Jouyban

2023

J Pharm Pharm Sci

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“…As shown in the Hirshfeld surface, the red spots on the surface represented the distances between molecules that were shorter than the sum of van der Waals radii. Namely, these spots were the sites where contacts can be formed . The results showed that the difference of the 2D fingerprint plots morphology of solute molecules was related to the interaction of surrounding molecules.…”

Section: Results and Discussionmentioning

confidence: 91%

“…Namely, these spots were the sites where contacts can be formed. 36 The results showed that the difference of the 2D fingerprint plots morphology of solute molecules was related to the interaction of surrounding molecules. In addition, Figure 16 also showed the molecular interaction mode and the relative contribution of the interaction mode to the overall action.…”

Section: Molecular Simulations 441 Molecular Electrostatic Potential ...mentioning

confidence: 97%

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Tang

et al. 2023

Ind. Eng. Chem. Res.

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The polythermal method (PTM) was employed to measure metastable zone width (MSZW) of erythritol (ERT) in solvents containing different hydrogen bond acceptor (HBA) capacities. The nucleation behavior of ERT was explained by modified Sangwal’s theory. In order to further uncover the effect of interaction mechanism between solvent and solute molecules on the nucleation rate of ERT, the molecular electrostatic potential surface (MEPS), Hirshfeld surface (HS) analysis, and radial distribution function (RDF) were calculated and analyzed. It was found that the strength of solvent–solute interaction was mainly related to the HBA ability of the solvent: the greater the HBA ability was, the stronger the hydrogen bond between the solvent and solute molecules would be, resulting in more difficulty for the solute to separate from the solvent, which then widens the MSZW and leads to a lower nucleation rate, a smaller critical nucleation size, and a longer induction time. Additionally, the induction time under different supersaturation ratios was measured to analyze the nucleation mechanism of ERT. At a high supersaturation ratio, the nucleation mechanism was homogeneous, while at a low supersaturation ratio, the nucleation mechanism was heterogeneous. The calculated interface energy based on the classical nucleation theory was compared with the interface energy calculated by modified Sangwal’s theory. The two calculated values were in good agreement, which further lay the foundation for the application of modified Sangwal’s theory.

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“…Quantitative molecular surface analysis is a powerful tool in the analysis of noncovalent interaction and prediction of reactivity and reactive sites. 17 To better understand the dissolving activity of α-aminoisobutyric acid, the molecular electrostatic potential surface (MEPS) was performed in this study. The structure of the α-aminoisobutyric acid molecule was obtained from the CCDC.…”

Section: Molecular Electrostatic Potential Surface (Meps)mentioning

confidence: 99%

Solubility Behavior of α-Aminoisobutyric Acid in 13 Individual Solvents at Temperatures Ranging from 283.15 to 323.15 K

Jing,

Wang,

Liu

et al. 2024

J. Chem. Eng. Data

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In this study, the solid−liquid equilibrium solubility and solvent effects of α-aminoisobutyric acid in 13 monosolvent systems (water, methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, N,N-dimethylformamide, acetonitrile, acetone, ethyl acetate, 2-butanone, and methyl acetate) were reported at the pressure of 101.2 kPa (at T = 283.15−323.15 K). Among the 13 monosolvents, the solubility increased with the increase of absolute temperature, the order is water > N,N-dimethylformamide > methanol > ethyl acetate >2butanone > ethanol > n-propanol > n-butanol ≈ n-pentanol > isopropanol > acetone > methyl acetate ≈ acetonitrile. The modified Apelblat model, Yaws model, Margules model, and nonrandom two-liquid (NRTL) model were employed to correlate the experimental solubility, and the OriginPro 2019b software was used for analysis and fitting, and the fitting results of the four models were all satisfactory. In addition, through a comparison of the average ARD and root-mean-square deviation (RMSD) values of the four models, the Yaws model achieved the best correlation result. Hirshfeld surface analysis (HS) and molecular electrostatic potential surface (MEPS) performed by the CrystalExplorer software and Gauss 5.0 program were used to determine the internal interactions within α-aminoisobutyric acid solutions. In addition, Hansen solubility parameters (HSPs) were utilized to analyze the solubility behavior. Furthermore, mixing thermodynamic characteristics of αaminoisobutyric acid in selected solvents were calculated by the NRTL model, which revealed that the mixing process was spontaneous and entropy-driven. These experimental results could be utilized for the purification, crystallization, and industrial applications of α-aminoisobutyric acid, as well as similar substances.

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Hirshfeld surface and electrostatic potential surface analysis of clozapine and its solubility and molecular interactions in aqueous blends

Cited by 22 publications

References 52 publications

Applications of Exhaled Breath Condensate Analysis for Drug Monitoring and Bioequivalence Study of Inhaled Drugs

Applications of Exhaled Breath Condensate Analysis for Drug Monitoring and Bioequivalence Study of Inhaled Drugs

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Solubility Behavior of α-Aminoisobutyric Acid in 13 Individual Solvents at Temperatures Ranging from 283.15 to 323.15 K

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