A novel silver(I) two-dimensional coordination polymer of thiophosphoric triamide ligand with two different coordination modes: Experimental, theoretical and molecular docking study

IF 4 2区 化学 Q2 CHEMISTRY, PHYSICAL
Zeinab Gholamrezaei, Atekeh Tarahhomi
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引用次数: 0

Abstract

Novel thiophosphoric triamide (S)P[NC4H8O]3 (PS, compound 1) and silver(I) two-dimensional coordination polymer derived from it ([Ag(I)3(PS)2(NO3)3]n, 2) as the first coordination polymer derived form a S-donor mono-dentate thiophosphoric triamide ligand were synthesized and structurally studied. The structures crystallize in the monoclinic system with space group P21/n for PS and C2/c for Ag(I) complex. The asymmetric unit consists of one complete molecule for 1 and of two Ag(I) ion, one PS ligand, one nitrate anion as well as one-half of a nitrate anion for 2. The infinite array of [Ag(I)3(PS)2(NO3)3]n is composed of the two different coordination modes of two- and five-coordinate Ag(I) with metal center environment of a near linear of Ag(S)2 and a highly distorted square pyramidal of Ag(O)4(S). Intermolecular interactions are addressed by Hirshfeld surface (HS) analysis showing C—H…O hydrogen bonds (in 1 and 2) and Ag…O contacts (in 2) as dominant interactions to form the crystal packing cohesion. A molecular docking simulation was performed to study interactions and binding modes between 1 and 2 with target proteins of SARS-CoV-2 and Monkeypox showing an acceptable interaction tendency with maximum binding affinities of around −6 (for CoV-2) and −8 (for Mpox) kcal/mol for Ag(I) coordination polymer 2. For a further investigation of the Ag(I)—O/S contacts, theoretical QTAIM and NBO calculations were run suggesting that these contacts are closed-shell (mainly ionic) in nature.

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来源期刊
Journal of Molecular Structure
Journal of Molecular Structure 化学-物理化学
CiteScore
7.10
自引率
15.80%
发文量
2384
审稿时长
45 days
期刊介绍: The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.
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