Quetiapine (QTP) is a short-acting atypical antipsychotic drug that treats schizophrenia or manic episodes of bipolar disorder. Human serum albumin (HSA) is an essential transport protein that transports hormones and various other ligands to their intended site of action. The interactions of QTP with HSA and their binding mechanism in the HSA-QTP system was studied using spectroscopic and molecular docking techniques. The UV-Vis absorption study shows hyperchromicity in the spectra of HSA on the addition of QTP, suggesting the complex formation and interactions between QTP and HSA. The results of intrinsic fluorescence indicate that QTP quenched the fluorescence of HSA and confirmed the complex formation between HSA and QTP, and this quenching mechanism was a static one. Thermodynamic analysis of the HSA-QTP system confirms the involvement of hydrophobic forces, and this complex formation is spontaneous. The competitive displacement and molecular docking experiments demonstrated that QTP is preferentially bound to HSA subdomain IB. Furthermore, the CD experiment results showed conformational changes in the HSA-QTP system. Besides this, the addition of QTP does not affect the esterase-like activity of HSA. This study will help further understand the credible mechanism of transport and delivery of QTP via HSA and design new QTP-based derivatives with greater efficacy.

中文翻译：

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使用多光谱、生化和分子建模方法全面研究抗精神病药物喹硫平与人血清白蛋白之间的相互作用

喹硫平 (QTP) 是一种短效非典型抗精神病药物，用于治疗精神分裂症或双相情感障碍的躁狂发作。人血清白蛋白 (HSA) 是一种必需的转运蛋白，可将激素和各种其他配体转运到其预期的作用部位。使用光谱和分子对接技术研究了 QTP 与 HSA 的相互作用及其在 HSA-QTP 系统中的结合机制。UV-Vis 吸收研究表明，在加入 QTP 后，HSA 的光谱中出现了增色性，表明 QTP 和 HSA 之间存在复合物的形成和相互作用。本征荧光结果表明，QTP使HSA的荧光猝灭，证实了HSA和QTP之间形成了复合物，这种猝灭机制是静态的。HSA-QTP 系统的热力学分析证实了疏水力的参与，并且这种复杂的形成是自发的。竞争性置换和分子对接实验表明，QTP 优先与 HSA 子域 IB 结合。此外，CD 实验结果显示 HSA-QTP 系统的构象变化。除此之外，QTP的添加不影响HSA的酯酶样活性。这项研究将有助于进一步了解通过 HSA 运输和传递 QTP 的可信机制，并设计出更有效的基于 QTP 的新衍生物。CD实验结果显示HSA-QTP系统的构象变化。除此之外，QTP的添加不影响HSA的酯酶样活性。这项研究将有助于进一步了解通过 HSA 运输和传递 QTP 的可信机制，并设计出更有效的基于 QTP 的新衍生物。CD实验结果显示HSA-QTP系统的构象变化。除此之外，QTP的添加不影响HSA的酯酶样活性。这项研究将有助于进一步了解通过 HSA 运输和传递 QTP 的可信机制，并设计出更有效的基于 QTP 的新衍生物。