Hossain Mohammad, Susan Md Abu Bin Hasan
Department of Chemistry, Jashore University of Science and Technology, Jashore 7408, Bangladesh.
Department of Chemistry, University of Dhaka, Dhaka 1000, Bangladesh.
ACS Omega. 2025 May 16;10(21):22071-22084. doi: 10.1021/acsomega.5c02180. eCollection 2025 Jun 3.
In this work, volumetric, acoustic, viscometric, photon correlation, and near-infrared spectroscopic studies on an antidiabetic drug, dapagliflozin propanediol monohydrate (DPM) have been reported in binary mixtures in aqueous media and ternary systems with d-(+)-glucose. Volumetric studies show a structure-breaking nature of DPM at low (approximately from 0.5 × 10 mol kg to 1.5 × 10 mol kg) and high (approximately from 2.5 × 10 mol kg to 3.5 × 10 mol kg) concentrations, whereas a structure-making nature is observed at intermediate (approximately from 1.5 × 10 mol kg to 2.5 × 10 mol kg) concentrations. Acoustic study suggests that the formation of water structure around DPM is the most prominent at intermediate concentrations. Absorption spectra in the range of 5800-4600 cm show a shift in absorption maxima to the left at low concentrations and to the right at high concentrations. DPM exhibits a breaking-making-breaking behavior of the water structure with increasing concentration in aqueous media. DPM-DPM interactions predominate over DPM-water interactions at lower and higher limiting temperatures, and the opposite occurs at intermediate temperatures. In the low-temperature range, the absorption maxima shift dramatically to a higher frequency region with increasing temperature, but in the high-temperature range, no major shift is observed, and an isosbestic point is noted. A breaking-making-breaking nature of the water structure is observed with increasing concentration of d-(+)-glucose in DPM-d-(+)-glucose-water systems. A small amount of d-(+)-glucose (up to 10 × 10 mol kg) causes water structure breaking by pulling out water from the hydration layers of DPM, and further addition helps to add water molecules around DPM. With increasing temperature (from 293.15 to 333.15 K), a making-breaking-making nature of the water structure is observed. Finally, molecular-level interactions of DPM and d-(+)-glucose in an aqueous environment under perturbations of concentration and temperature have been established.
在这项工作中，已报道了在水性介质中的二元混合物以及与d-(+)-葡萄糖形成的三元体系中，对一种抗糖尿病药物达格列净丙二醇一水合物（DPM）进行的体积、声学、粘度、光子相关和近红外光谱研究。体积研究表明，在低浓度（约从0.5×10⁻³mol·kg⁻¹到1.5×10⁻³mol·kg⁻¹）和高浓度（约从2.5×10⁻³mol·kg⁻¹到3.5×10⁻³mol·kg⁻¹）时，DPM具有破坏结构的性质，而在中等浓度（约从1.5×10⁻³mol·kg⁻¹到2.5×10⁻³mol·kg⁻¹）时观察到其具有形成结构的性质。声学研究表明，在中等浓度下，DPM周围水结构的形成最为显著。5800 - 4600 cm⁻¹范围内的吸收光谱显示，在低浓度下吸收最大值向左移动，在高浓度下向右移动。在水性介质中，随着浓度增加，DPM呈现出破坏 - 形成 - 破坏水结构的行为。在较低和较高的极限温度下，DPM - DPM相互作用占主导地位，而在中间温度下则相反。在低温范围内，随着温度升高，吸收最大值急剧向高频区域移动，但在高温范围内，未观察到明显移动，并出现了等吸收点。在DPM - d-(+)-葡萄糖 - 水体系中，随着d-(+)-葡萄糖浓度增加，观察到水结构具有破坏 - 形成 - 破坏的性质。少量的d-(+)-葡萄糖（高达10×10⁻³mol·kg⁻¹）通过从DPM的水化层中抽出水分导致水结构破坏，进一步添加则有助于在DPM周围添加水分子。随着温度升高（从293.15 K到333.15 K），观察到水结构具有形成 - 破坏 - 形成的性质。最后，在浓度和温度扰动下，建立了水性环境中DPM与d-(+)-葡萄糖的分子水平相互作用。
