Integrated spectroscopic and computational study of piroctone olamine and its interactions with selected protein targets

IF 2.2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2025-07-12 DOI:10.1007/s11224-025-02558-8

Tadeusz W. Inglot

引用次数: 0

Abstract

Piroctone olamine, an antifungal agent used in anti-dandruff cosmetics, was studied to characterize its structure and physicochemical properties, along with its complex with 2-amino-1-ethanol. Using DFT methods, geometry optimization and calculations of thermodynamic, electronic, and reactivity parameters were performed. Spectroscopic techniques (FTIR, Raman, UV–Vis, and spectrofluorimetry) supported experimental data interpretation. Molecular docking and dynamics simulations revealed stable piroctone-protein interactions, indicating potential pharmacological relevance beyond antifungal activity. This research enhances understanding of 1-hydroxy-2-pyridinone derivatives and their broader therapeutic potential.

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吡洛酮胺的综合光谱和计算研究及其与选定蛋白靶点的相互作用

研究了用于去屑化妆品的抗真菌剂吡洛酮胺及其与2-氨基-1-乙醇配合物的结构和理化性质。利用DFT方法，进行了几何优化和热力学、电子和反应性参数的计算。光谱技术（FTIR，拉曼，UV-Vis和荧光光谱法）支持实验数据解释。分子对接和动力学模拟显示稳定的吡洛酮-蛋白质相互作用，表明潜在的药理学相关性超出抗真菌活性。本研究提高了对1-羟基-2-吡啶酮衍生物及其广泛治疗潜力的认识。

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

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.