The binding investigation of ziprasidone with calf thymus DNA by multiple spectrums and molecular docking

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-04-08 DOI:10.1016/j.saa.2025.126217

Xiao-Yun Li, Xue-Chao Wang, Ruo-Hui Gao, Xiao-Juan Chen, Jing-Jing Lu

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Abstract

Ziprasidone (Zi) is a 2-indolone drug that has been recommended as first-line medication for schizophrenic treatment by major guides of China and America. In this paper, the binding mode of Zi and calf thymus (ctDNA) was investigated for the first time. Fluorescence spectrum studies preliminary verified that Zi bound to groove region of ctDNA. UV–vis spectra showed obvious hyperchromicity at 260 nm for ctDNA-Zi system compared to the absorption sum of ctDNA and Zi, which also could be concluded that the interaction mode of Zi to ctDNA was probably groove binding. In ¹H NMR of Zi, the addition of ctDNA had no influence on its spectrum, and the viscosity of ctDNA was also unaffected by the addition of Zi. These phenomenon proved once again that Zi interacted with ctDNA at groove region. Besides, molecular docking results reflected that Zi indeed bound to minor groove region of ctDNA with hydrogen bonds as main acting force. This study elaborated detailedly the groove binding mode of antipsychotic drug Zi interacting with ctDNA, and provided effective information for the design and development of new-type antipsychotic drugs.

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齐拉西酮与小牛胸腺DNA结合的多光谱及分子对接研究

齐拉西酮（Ziprasidone，Zi）是一种2-吲哚酮类药物，已被中国和美国主要指南推荐为精神分裂症治疗的一线药物。本文首次研究了Zi与小牛胸腺（ctDNA）的结合模式。荧光光谱研究初步验证了Zi与ctDNA的沟区域结合。紫外-可见光谱显示，与ctDNA和Zi的吸收总和相比，ctDNA-Zi体系在260 nm处有明显的高色度，这也可以断定Zi与ctDNA的相互作用模式可能是沟结合。在 Zi 的 1H NMR 中，ctDNA 的加入对其光谱没有影响，ctDNA 的粘度也不受 Zi 加入的影响。这些现象再次证明了Zi与ctDNA的相互作用是在沟槽区域。此外，分子对接结果表明，Zi确实以氢键为主要作用力与ctDNA的小沟槽区结合。该研究详细阐述了抗精神病药物Zi与ctDNA相互作用的沟结合模式，为新型抗精神病药物的设计和开发提供了有效信息。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.