一种新型镉化合物的单晶、光谱测量、量子化学研究和抗菌效力--治疗性抗菌药物开发的潜在候选物质

IF 3.9 3区 化学 Q2 POLYMER SCIENCE Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-28 DOI:10.1007/s10904-024-03345-4
Jawher Makhlouf, Rawlings A. Timothy, Arto Valkonen, Hatem A. Abuelizz, Rashad Al-Salahi, Youness El Bakri, Wajda Smirani
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引用次数: 0

摘要

在本研究中,我们利用实验方法、X 射线衍射、密度泛函理论(DFT)和分子对接技术,介绍了一种镉配合物的合成、表征和抗菌特性,旨在提高其抗菌效果。合成的化合物在 P21/c 空间群中结晶。其结构由镉(II)层组成,镉(II)层由硫氰酸盐-N配体和硫氰酸盐-S桥接,在金属中心周围形成畸变的MN3S3八面体。此外,对紫外线行为的研究还显示出了很高的光学特性。莫斯(HOMO-LUMO)和量子描述符参数的计算值表明了该复合物的稳定性。为了确认结构的稳定性和构象,还进行了振动光谱分析。紫外-可见光谱显示了标题化合物的光学透射率,从而确认了电子转变。热分析用于确认晶体的热稳定性。镉复合物与两种不同的蛋白质进行了对接,并与传统药物 "四环素 "进行了比较。当镉复合物与 6ehc 相互作用时,观察到的结合亲和力为-4.2 kcal/mol,同时形成了四个氢键。值得强调的是,新开发的镉络合物显示出作为治疗性抗菌药物开发候选物质的潜力。
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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Single Crystal, Spectroscopic Measurement, Quantum Chemical Studies, and Antimicrobial Potency of a new Cadmium Compound as a Potential Candidate for Therapeutic Antibacterial drug Development

In this study, we present the synthesis, characterization, and antibacterial properties of a cadmium complex using experimental methods, X-ray diffraction, density functional theory (DFT), and molecular docking techniques, aiming to bolster its effectiveness against bacterial infections. The synthesized compound crystallizes in the P21/c space group. The structure is made up of layers of Cd (II) bridged by terminally bound thiocyanate-N ligand and thiocyanate-S achieving distorted MN3S3 octahedral surroundings around the metal center. In addition of the study of the Ultra-Violet behavior reveals a high optical property. The calculated values of the Mos (HOMO-LUMO) and quantum descriptors parameters indicate the complex’s stability. Vibrational spectroscopy was carried out to confirm the stability and conformation of the structure. The UV-visible spectroscopy showed the optical transparencies of the titled compound added to the confirmation of the electronic transition. The thermal analysis was used to confirm the crystal thermal stability. The antibacterial properties were determined against some bacteria, the Cd complex was docked with two different proteins and compared with a conventional drug “tetracycline”. When the cadmium complex interacted with 6ehc, a binding affinity of -4.2 kcal/mol was observed, accompanied by the formation of four hydrogen bonds. It’s important to highlight that the newly developed Cd complex shows potential as a candidate for therapeutic antibacterial drug development.

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来源期刊
CiteScore
8.30
自引率
7.50%
发文量
335
审稿时长
1.8 months
期刊介绍: Journal of Inorganic and Organometallic Polymers and Materials [JIOP or JIOPM] is a comprehensive resource for reports on the latest theoretical and experimental research. This bimonthly journal encompasses a broad range of synthetic and natural substances which contain main group, transition, and inner transition elements. The publication includes fully peer-reviewed original papers and shorter communications, as well as topical review papers that address the synthesis, characterization, evaluation, and phenomena of inorganic and organometallic polymers, materials, and supramolecular systems.
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