Thermodynamics and transport properties of gabapentin, paracetamol, & albuterol in water

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-28 DOI:10.1016/j.molliq.2025.127654

Ashok Chaudhary , Bishnu Pandey , Muskan Jalan, Shyam Prakash Khanal, Narayan Prasad Adhikari

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引用次数: 0

Abstract

The solubility and dissolution rates of drugs are significantly influenced by factors such as solvation-free energy and diffusion coefficient, which are essential for understanding their transport and thermodynamic properties. In this study, we investigated the free energy and transport properties of various drug molecules using classical molecular dynamics simulations. The systems were modeled using the OPLS force field. Solvation-free energies for paracetamol, gabapentin, and albuterol in water (TIP3P & TIP4P/2005 models) were computed at 310 K using thermodynamic integration (TI) and free energy perturbation (FEP) based methods across 21 coupling constant (λ) values. Additionally, solvent-accessible surface area (SASA) and hydrogen bond analyses provided further insights into the solvation behavior of these drugs. The diffusion coefficients were calculated using Einstein's and Darken's relations. The self-diffusion coefficients of the drugs and SPC/E water at 310 K showed good agreement with experimental data. Additionally, the shear viscosity of the drug-water solution has been studied using Einstein's relation. The structural properties of the system were analyzed using the radial distribution function (RDF) of different atomic pairs in solvent and solute. This work provides insights into the solvation and transport behavior of drug molecules, aiding in the understanding of their physicochemical properties.

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加巴喷丁、扑热息痛和沙丁胺醇在水中的热力学和输运性质

药物的溶解度和溶解速率受无溶剂能和扩散系数等因素的显著影响，这些因素对了解药物的输运和热力学性质至关重要。在本研究中，我们利用经典分子动力学模拟研究了各种药物分子的自由能和输运性质。采用ops力场对系统进行建模。对乙酰氨基酚、加巴喷丁和沙丁胺醇在水中的无溶剂能(TIP3P &；采用基于热力学积分（TI）和自由能摄动（FEP）的方法计算了310 K下21个耦合常数（λ）值。此外，溶剂可及表面积（SASA）和氢键分析为这些药物的溶剂化行为提供了进一步的见解。利用爱因斯坦和达肯关系计算了扩散系数。药物和SPC/E水在310 K下的自扩散系数与实验数据吻合较好。此外，还利用爱因斯坦关系研究了药水溶液的剪切粘度。利用溶剂和溶质中不同原子对的径向分布函数（RDF）分析了体系的结构性质。这项工作提供了对药物分子的溶剂化和运输行为的见解，有助于理解它们的物理化学性质。

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 Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.