钌（III）希夫碱配合物的杀菌、杀真菌、杀幼虫和分子对接研究

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2025-02-01 DOI:10.1016/j.cdc.2025.101179

Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan

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引用次数: 0

摘要

本研究介绍了由6种氨基酸（甘氨酸/α-丙氨酸/苯丙氨酸/亮氨酸/组氨酸/色氨酸）和2 -羟基-1-萘醛衍生的希夫碱络合物Ru（III）的合成、分子建模、抗菌、抗真菌、杀幼虫潜力和分子对接研究。利用FT-IR、UV-Vis对配合物的螯合作用进行了研究。，以及核磁共振光谱数据。此外，电化学和磁性研究支持配合物的氧化还原和配位行为。摩尔电导值证明了八面体Ru（III）配合物的非电解性质。综合生物学研究表明，Ru（III）配合物对革兰氏阳性细菌金黄色葡萄球菌具有显著的抗菌活性。该复合物对致倦库蚊幼虫具有较强的杀幼虫活性。相关分析揭示了其结构特征对活性的影响。本文还研究了几种选定的配体及其配合物的三维建模。对不同蛋白活性位点的分子对接研究也提供了对复合物活性的深入了解。结果表明，[Ru(III)-(NAA4)Cl(PPh3)2]和[Ru(III)-(NAA5)Cl(PPh3)2]的- cdocker值令人满意，表明蛋白质与复合物之间具有良好的结合亲和力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes

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An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes

This study presents the synthesis, molecular modelling, antibacterial, antifungal, larvicidal potential, and molecular docking studies of Ru(III) complexes derived from the Schiff bases, with six amino acids (glycine/α-alanine/phenylalanine/leucine/histidine/tryptophan) and 2‑hydroxy-1-naphthaldehyde. The chelation of the complexes has been explored using FT-IR, UV–Vis., and NMR spectral data. Furthermore, electrochemical, and magnetic studies favoured complexes' redox and coordination behaviour. The molar conductance values proved the non-electrolytic nature of the octahedral Ru(III) complexes. Comprehensive biological studies indicate that the Ru(III) complexes exhibit significant antibacterial activity against the gram-positive bacterium, Staphylococcus aureus. The complexes also exhibited enhanced larvicidal activity against Culex quinquefasciatus mosquito larvae. Correlation analysis of the larvicidal potentials has revealed the impact of the structural features on activity. The 3-D modelling of a few selected ligands and their complexes was also investigated. Molecular docking studies on the active site of different proteins also provided insights into the activities of the complexes. The results presented satisfactory -CDOCKER values for [Ru(III)-(NAA⁴)Cl(PPh₃)₂] and [Ru(III)-(NAA⁵)Cl(PPh₃)₂] suggesting a good binding affinity between the protein and the complexes.

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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