铁（II）卟啉配合物的分子对接、抗菌活性评价及Hirschfeld表面分析

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-06-13 DOI:10.1016/j.poly.2025.117634

Arbia Ben Khelifa , Salma Dhifaoui , Khaireddine Ezzayani , Amal N. Alanazi , Souad Moussa , Habib Nasri

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引用次数: 0

摘要

本文通过Hirshfeld表面分析、细菌和真菌菌株的生物学研究、正己烷络合物[FeII(TPP-Cl)(BzNH2)2]的理论分子对接研究[其中TPP-Cl和BzNH2分别为5,10,15,20-四（4-氯苯基）卟啉酸酯(I)]。晶体结构也包含一个逆对称的正己烷溶剂分子每个络合物分子。Fe-Npyrrole平均键长[1.994 (3)Å]表明是一个低自旋配合物。晶体填充由NH⋯Cl和CH⋯Cl氢键相互作用和CH⋯π分子间相互作用维持，从而形成三维网络结构。最后，对铁卟啉进行了生物活性研究，揭示了铁卟啉可作为新型抗菌药物。将复合物(I)对接到细菌蛋白的活性位点；检测金黄色葡萄球菌（7EMO）、粪肠球菌（4O8L）、肺炎葡萄球菌（4QLO）、铜绿假单胞菌（3CLQ）、尼日尔假单胞菌（3K4P）和烟曲霉（5JGJ）的抗菌识别度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Molecular docking, evaluation of antibacterial activity, and Hirschfeld surface analysis of iron (II) porphyrin complex

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Molecular docking, evaluation of antibacterial activity, and Hirschfeld surface analysis of iron (II) porphyrin complex

In this work, Hirshfeld surface analysis, biological study on bacterial and fungal strains, theoretical molecular docking study was performed on the complex [Fe^II(TPP-Cl)(BzNH₂)₂]n-hexane [where TPP-Cl and BzNH₂ are 5,10,15,20-tetrakis(4-chlorophenyl) porphyrinate (I)]. The crystal structure also contains one inversion-symmetric n-hexane solvent molecule per complex molecule. The average Fe—N_pyrrole bond length [1.994 (3) Å] indicate a low spin complex. The crystal packing is sustained by NH⋯Cl and CH⋯Cl hydrogen-bonding interactions and by CH⋯π intermolecular interactions, leading to a three-dimensional network structure. Finally, the bioactivity investigations revealed that iron porphyrins could serve as novel antibacterial agents. Docking of the complex (I) into the active sites of bacterial proteins; S. aureus (7EMO), E. faecalis (4O8L), S. pneumoniae (4QLO), P. aeruginosa (3CLQ), A. Niger (3K4P) and A. fumigatus (5JGJ) was performed to detect the degree of antibacterial recognition activity.

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.