Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method

IF 2.4 3区 化学 Q2 CHEMISTRY, ORGANIC
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Abstract

The geometry optimization, natural bond orbital analysis, and vibrational analysis of Cadmium Nicotinate (CdN) were performed using the density functional B3LYP level with a LANL2DZ basis set. Transfer of electrons from the lone pair oxygen in COO to the antibonding orbital of the O-H bond results in the formation of hydrogen bonds, which results in the most interesting biological properties, according to natural bond orbital analysis. The red shift in wavenumber has been confirmed by intramolecular O-H…O hydrogen bonding interactions and the water group coordinated to the central metal cadmium via oxygen atoms. UV spectral analysis, on the other hand, reveals the n→π* transition due to its strong peak in absorption spectra, demonstrating its biological activity. The MEP and Fukui Functions are used to represent the molecule’s reactive region, which remains more electrophilic around the oxygen atoms. DOS spectral analysis is used to investigate the molecular orbital contributions. The Electron Localization Function (ELF) and the Local orbital locator (LOL) were used to conduct topological studies on CdN. To investigate distinct covalent and non-covalent interactions, Hirshfeld surface analysis and reduced density gradient analysis were used. Molecular docking studies were used to investigate ligand-protein interactions and ADME parameter analysis and the Lipinski rule for the CdN molecule confirmed that the compound has good drug-like properties and could be developed as an antifungal drug in the future.

利用 DFT 方法阐明氢键配位金属络合物烟酸镉的光谱并进行分子对接分析
利用密度泛函 B3LYP 水平和 LANL2DZ 基集,对烟酸镉(CdN)进行了几何优化、自然键轨道分析和振动分析。根据自然键轨道分析,电子从 COO- 中的孤对氧转移到 O-H 键的反键轨道上会形成氢键,从而产生最有趣的生物特性。分子内 O-H...O 氢键相互作用和水基通过氧原子与中心金属镉配位证实了波长的红移。另一方面,紫外光谱分析显示了 n→π* 转变,因为它在吸收光谱中具有很强的峰值,这证明了它的生物活性。MEP 和 Fukui 函数用于表示分子的反应区,氧原子周围的亲电性更强。DOS 光谱分析用于研究分子轨道贡献。电子定位功能(ELF)和局部轨道定位器(LOL)用于对 CdN 进行拓扑研究。为了研究不同的共价和非共价相互作用,使用了 Hirshfeld 表面分析和还原密度梯度分析。分子对接研究用于研究配体与蛋白质之间的相互作用,ADME 参数分析和 CdN 分子的 Lipinski 规则证实该化合物具有良好的类药物特性,将来可开发为抗真菌药物。
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来源期刊
Polycyclic Aromatic Compounds
Polycyclic Aromatic Compounds 化学-有机化学
CiteScore
3.70
自引率
20.80%
发文量
412
审稿时长
3 months
期刊介绍: The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.
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