Analysis of agomelatine (Form Ⅱ) dissolution behavior in different mono-solvents: Solubility, solvation thermodynamics as well as inter-molecular interactions

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2023-11-17 DOI:10.1016/j.jct.2023.107209

Jinju Ma , Hao Wu , Dongxu Yi , Wei Liu , Xinding Yao , Tao Li , Baozeng Ren

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引用次数: 0

Abstract

Form II of Agomelatine (AG) is a stable crystal which can be applied to industrial production, and it is mainly used for the treatment of depression. In this paper, the solubility of AG in ten single solvents was determined by the laser dynamic method, and the solubility data were fitted and analyzed using the activity coefficient model and empirical equations (NRTL,λh, Apelblat and Van't Hoff). Besides, the thermodynamic properties of the mixing and dissolution processes were estimated. The compatibility between Agomelatine and selected solvents was analyzed based on HSP, the Hansen Solubility Parameter. On the basis of the Hirshfeld partition (IGMH), the study applied the independent gradient model and the molecular surface to qualitatively elaborate the electrostatic characteristics of the acidity and basicity of Agomelatine. The results show that compared with the other ester solvents, the = O, and > NH groups in the Agomelatine molecule have priority over forming hydrogen bonds with the alcohol solvents. The molecular dynamics simulation of Agomelatine in different solvent systems was conducted by using the Materials studio software, the interaction force between the solute–solvent molecules in the solution was calculated, and the reasons for the solubility difference of Agomelatine in various solvents were analyzed.

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阿戈美拉汀(形式Ⅱ)在不同单溶剂中的溶解行为分析:溶解度、溶剂化热力学以及分子间相互作用

阿戈美拉汀(Agomelatine, AG)的形式II是一种稳定的晶体，可应用于工业生产，主要用于治疗抑郁症。本文采用激光动力学方法测定了AG在10种单一溶剂中的溶解度，并利用活度系数模型和经验方程(NRTL、λh、Apelblat和Van't Hoff)对溶解度数据进行了拟合和分析。此外，对混合和溶解过程的热力学性质进行了估计。采用汉森溶解度参数(HSP)分析了阿戈美拉汀与选定溶剂的相容性。本研究在Hirshfeld划分(IGMH)的基础上，应用独立梯度模型和分子表面定性阐述了阿戈美拉汀酸碱度的静电特性。结果表明:与其他酯类溶剂相比，= 0、>阿戈美拉汀分子中的NH基团优先于与醇溶剂形成氢键。利用Materials studio软件对阿戈美拉汀在不同溶剂体系中的分子动力学进行了模拟，计算了溶液中溶质-溶剂分子之间的相互作用力，分析了阿戈美拉汀在不同溶剂中溶解度差异的原因。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Thermodynamics 工程技术-热力学

CiteScore

5.60

自引率

15.40%

发文量

199

审稿时长

79 days

期刊介绍： The Journal of Chemical Thermodynamics exists primarily for dissemination of significant new knowledge in experimental equilibrium thermodynamics and transport properties of chemical systems. The defining attributes of The Journal are the quality and relevance of the papers published. The Journal publishes work relating to gases, liquids, solids, polymers, mixtures, solutions and interfaces. Studies on systems with variability, such as biological or bio-based materials, gas hydrates, among others, will also be considered provided these are well characterized and reproducible where possible. Experimental methods should be described in sufficient detail to allow critical assessment of the accuracy claimed. Authors are encouraged to provide physical or chemical interpretations of the results. Articles can contain modelling sections providing representations of data or molecular insights into the properties or transformations studied. Theoretical papers on chemical thermodynamics using molecular theory or modelling are also considered. The Journal welcomes review articles in the field of chemical thermodynamics but prospective authors should first consult one of the Editors concerning the suitability of the proposed review. Contributions of a routine nature or reporting on uncharacterised materials are not accepted.

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