柳氮磺胺吡啶与聚乳酸相互作用的理论与实验研究：氢键和电荷转移相互作用对分子结构、电子及光学性质的影响

Theoretical and experimental studies on sulfasalazine interactions with poly (lactic acid): Impact of hydrogen bonding and charge transfer interactions on molecular structure, electronic and optical properties.

作者信息

Safa Azam Naderi, Sheibani Ali, Baei Mohammad T, Sayyed-Alangi S Zahra, Tazikeh Lemeski E

机构信息

Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran.

Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran.

出版信息

Heliyon. 2023 Dec 16;10(1):e23813. doi: 10.1016/j.heliyon.2023.e23813. eCollection 2024 Jan 15.

The interaction between sulfasalazine (SSZ) through different functional groups and poly (lactic acid) (PLA) in the chloroform phase was investigated in this study using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The binding energy and thermodynamic parameters show that the hydrogen double bond interaction between SSZ and PLA in state I (-0.71 eV) is stronger than in states II (-0.64 eV) and III (-0.51 eV). The SSZ and PLA interaction results in an enhanced dipole moment, greater solubility, and more negative values for Gibbs free energy (ΔGsolv) and energy gap (Eg). Considerable changes in absorption peaks of SSZ and PLA indicate surface adsorption of the drug (SSZ) into the carrier (PLA) in UV-Vis spectra. Theoretical UV-Vis analysis demonstrates SSZ interaction with PLA happens in the ultraviolet region with a maximum absorption peak at 380 nm, which is close to experimental UV-Vis analysis. The experimental spectra showed minimal variations in the maximum absorption wavelength, with respect to theoretical calculations. The presence of SSZ was found to cause a modification in the structure of PLA, as evidenced by both experimental and theoretical Infrared (IR) spectra.

本研究采用密度泛函理论（DFT）和含时密度泛函理论（TDDFT）方法，研究了柳氮磺胺吡啶（SSZ）通过不同官能团与氯仿相中聚乳酸（PLA）之间的相互作用。结合能和热力学参数表明，状态I下SSZ与PLA之间的氢键相互作用（-0.71 eV）强于状态II（-0.64 eV）和状态III（-0.51 eV）。SSZ与PLA的相互作用导致偶极矩增强、溶解度增大，吉布斯自由能（ΔGsolv）和能隙（Eg）的值更负。SSZ和PLA吸收峰的显著变化表明在紫外可见光谱中药物（SSZ）在载体（PLA）上的表面吸附。理论紫外可见分析表明，SSZ与PLA的相互作用发生在紫外区域，最大吸收峰在380 nm处，这与实验紫外可见分析结果相近。实验光谱显示，相对于理论计算，最大吸收波长的变化最小。实验和理论红外（IR）光谱均证明，SSZ的存在会导致PLA结构发生改变。