Synthesis, characterization, and bioactivity of Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) complexes with benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde: experimental and computational insights

IF 4.1 3区生物学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY

Biometals Pub Date : 2024-11-29 DOI:10.1007/s10534-024-00652-8

Shravan Kumar Singh, Abhay Bagul, Aisha Tufail, Perwez Alam, Santosh Waman Kulkarni, Sheetal Sharma, Amit Dubey

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引用次数: 0

Abstract

In this study, a novel ligand, benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde (HBMToMB), was synthesized and subsequently complexed with Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) ions. The metal complexes were comprehensively characterized using techniques such as NMR, IR, Mass Spectrometry, UV–Vis, elemental analysis (CHNS), and magnetic susceptibility measurements. The complexes exhibited superior antibacterial and antifungal activity compared to the free ligand. In addition, cytotoxicity was evaluated using the brine shrimp lethality bioassay, demonstrating significant activity. Computational studies, including molecular docking, DFT, and ADMET analysis, provided further insights into the compounds' binding affinities and electronic properties. These findings underscore the potential of these metal complexes as promising candidates for therapeutic applications, particularly in antimicrobial and anticancer therapies.

Graphical abstract

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Cu(II), Fe(II), Co(II), Ni（II）和Mn（II）配合物与苯并一氧甲氧基苯甲醛的合成，表征和生物活性：实验和计算见解。

本研究合成了一种新型配体——苄基单氧甲氧基碳酰肼-邻甲氧基苯甲醛（HBMToMB），并与Cu（II）、Fe（II）、Co（II）、Ni（II）和Mn（II）离子络合。利用NMR、IR、质谱、UV-Vis、元素分析（CHNS）和磁化率等技术对金属配合物进行了全面表征。与游离配体相比，该配合物具有更好的抗菌和抗真菌活性。此外，用盐水对虾致死性生物测定法对其细胞毒性进行了评价，显示出显著的活性。计算研究，包括分子对接、DFT和ADMET分析，为化合物的结合亲和力和电子性质提供了进一步的见解。这些发现强调了这些金属配合物在治疗应用方面的潜力，特别是在抗菌和抗癌治疗方面。

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

Biometals 生物-生化与分子生物学

CiteScore

5.90

自引率

8.60%

发文量

111

审稿时长

3 months

期刊介绍： BioMetals is the only established journal to feature the important role of metal ions in chemistry, biology, biochemistry, environmental science, and medicine. BioMetals is an international, multidisciplinary journal singularly devoted to the rapid publication of the fundamental advances of both basic and applied research in this field. BioMetals offers a forum for innovative research and clinical results on the structure and function of: - metal ions - metal chelates, - siderophores, - metal-containing proteins - biominerals in all biosystems. - BioMetals rapidly publishes original articles and reviews. BioMetals is a journal for metals researchers who practice in medicine, biochemistry, pharmacology, toxicology, microbiology, cell biology, chemistry, and plant physiology who are based academic, industrial and government laboratories.