Preparation of novel [Co(SCN)4] hybrid material: crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control

IF 2.1 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
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引用次数: 0

Abstract

The crystal structure of the title solvated coordination compound, [Co (SCN)4 (BtaH)2]·(BtaH)2.6(H2O), consists of discrete complexes in which the Co2+ cations are sixfold coordinated by four N-bonded thiocyanate anions and two 1-H benzotriazolium molecules to generate distorted trans-CoN6 octahedra. The discrete entities are each connected by three solvate molecules into chains via strong O—H···N hydrogen bonds. These chains are further linked by additional O—H···N, N—H···O, N—H···S, O—H···S and O—H···O hydrogen bonds into a three-dimensional network. Within this network, channels are formed that propagate along the c-axis direction and embed additional acetonitrile solvent molecules that are hydrogen-bonded to the network. In addition, density functional theory (DFT) calculations using the M06-2X/gen method were used to study the system's electronic properties. Interestingly, molecular docking and topological analyses were performed on compounds against various target anti-inflammatory receptors to investigate which targets exhibit the best binding affinities and hydrogen-bonding interactions. Done. As a result, it exhibits excellent anti-inflammatory activity, making it a suitable drug candidate for inflammatory diseases.

新型[Co(SCN) 4 ]杂化材料的制备:晶体结构研究、DFT机理分析、抗氧化活性以及用于潜在炎症控制的分子对接研究
标题溶解配位化合物[Co (SCN)4 (BtaH)2]-(BtaH)2.6(H2O)]的晶体结构由离散配合物组成,其中 Co2+ 阳离子通过四个 N 键硫氰酸根阴离子和两个 1-H 苯并三唑分子进行六倍配位,生成扭曲的反式-CoN6 八面体。每个离散实体由三个溶胶分子通过强 O-H-N 氢键连接成链。这些链通过额外的 O-H--N、N-H--O、N-H--S、O-H--S 和 O-H-O 氢键进一步连接成一个三维网络。在这个网络中,形成了沿 c 轴方向传播的通道,并嵌入了与网络氢键连接的其他乙腈溶剂分子。此外,还使用 M06-2X/gen 方法进行了密度泛函理论(DFT)计算,以研究该系统的电子特性。有趣的是,还针对各种抗炎靶受体对化合物进行了分子对接和拓扑分析,以研究哪些靶受体表现出最佳的结合亲和力和氢键相互作用。完成。因此,它表现出卓越的抗炎活性,成为治疗炎症性疾病的合适候选药物。
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来源期刊
Journal of Sulfur Chemistry
Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
4.10
自引率
9.10%
发文量
38
审稿时长
6-12 weeks
期刊介绍: The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.
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