Abstract

Many reports describe the influence of additives or impurities on the physicochemical properties of crystals. On having obtained trans-[RuCl₂(C₅H₅N)₄] as brown, needle-shaped crystals contrary to red or orange-red blocks reported previously, we herein revisit its study. This complex was obtained from the filtrate of an ensuing reaction mixture of RuCl₃·3H₂O, bis(2-hydroxy-l-naphthaldehyde)adipoyldihydrazone (npahH₄) and pyridine in methanol. Findings from X-ray crystallographic data and spectra of IR, UV-Visible, ¹H and ¹³C NMR along with other analytical studies of the complex are presented here. A comparative study with previously reported crystal forms was performed to understand the accompanying molecular structural differences in the physical (shape, size and color) morphological alteration. Further probing into molecular dynamics, the molecular interactions were analyzed and quantified using computational methods. The symmetry of intermolecular interaction in C—H⋯Cl is different from earlier reported crystal forms. The intercontact H⋯H showed a major contribution (62.9%) for Hirshfeld surfaces. Also, we report antibacterial activity of the complex against methicillin-resistant Staphylococcus aureus followed by the in silico docking study that revealed its interaction with the residue Glu58 of ATPase subunit of S. aureus GyrB. Additional studies on its toxicity using rat models revealed this complex as non-toxic to animals.

Graphic abstract

Synopsis: The crystal and colour morphology of a polymorph of trans-[RuCl₂(py)₄] have been studied by different investigations. The intercontacts have been discussed. The significant influence of a dihydrazone in morphological changes is revealed. The biological aspects have been further investigated through non-toxicity, antimicrobial screening and molecular docking studies against pathogen S. aureus.

中文翻译：

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二hydr对反式-二氯四（吡啶-N）钌（II）的多晶型物的影响：晶体结构，光谱，Hirshfeld表面，抗菌，毒性和计算机对接研究

摘要

许多报告描述了添加剂或杂质对晶体的物理化学性质的影响。在获得反式-[RuCl ₂（C ₅ H ₅ N）₄ ]为棕色，针状晶体的反式-[RuCl ₂（C ₅ H ₅ N）₄ ]之前报道的红色或橘红色块状之后，我们在此重新进行研究。该配合物是从随后的RuCl ₃ ·3H ₂ O，双（2-羟基-1-萘醛）二酰基二hydr（npahH ₄）和吡啶在甲醇中的反应混合物的滤液中获得的。X射线晶体学数据和IR，UV-Visible，¹ H和^13的光谱发现本文介绍了13 C NMR以及对该配合物的其他分析研究。进行了与先前报道的晶体形式的比较研究，以了解物理（形状，大小和颜色）形态变化中伴随的分子结构差异。进一步探索分子动力学，使用计算方法分析和定量了分子相互作用。CHHCl中分子间相互作用的对称性与早期报道的晶体形式不同。交互接触H⋯H对Hirshfeld表面表现出主要贡献（62.9％）。此外，我们报道了该复合物对耐甲氧西林的金黄色葡萄球菌的抗菌活性，随后报道了硅酸对接研究揭示了它与金黄色葡萄球菌GyrB ATPase亚基的Glu58残基相互作用。使用大鼠模型对其毒性的其他研究表明，该复合物对动物无毒。

图形摘要

概要：通过不同的研究对反式-[RuCl ₂（py）₄ ]的多晶型物的晶体和颜色形态进行了研究。已经讨论了相互联系。揭示了二hydr对形态变化的显着影响。生物学方面已通过无毒，抗微生物筛选和针对金黄色葡萄球菌的分子对接研究得到了进一步研究。