Polymorph of trans -dichlorotetrakis(pyridine- N )ruthenium(II) influenced by a dihydrazone: crystal structure, spectral
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Indian Academy of Sciences Sadhana (0123456789().,-volV)FT3](0123456 789().,-volV)
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Polymorph of trans-dichlorotetrakis(pyridine-N)ruthenium(II) influenced by a dihydrazone: crystal structure, spectral, Hirshfeld surfaces, antimicrobial, toxicity and in silico docking studies DEBAJANI BASUMATARYa,* , MADAN KUMAR SHANKARb, KULLAIAH BYRAPPAc, KANDARPA KUMAR SAIKIAd, AJAZ AHMAD DARe, VEDANT VIKROM BORAHd, PRANJIT SARMAa, PRANAMI MAHANTAa, MRITUNJAYA ASTHANAf and NAMRATHA KEERTHIRAJg a Department
of Applied Sciences, Gauhati University, Guwahati 781 014, India of Excellence, Vijnana Bhavan, University of Mysore, Mysuru 570 006, India c Research and Innovations Center, Adichunchanagiri University, B.G. Nagara, Mandya 571 448, India d Department of Bioengineering and Technology, Gauhati University, Guwahati 781 014, India e Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781 039, India f TCG Lifesciences Pvt. Ltd, Salt Lake, Kolkata 700 091, India g Department of Studies in Earth Science, Manasa Gangotri, University of Mysore, Mysuru 570 006, India E-mail: [email protected]; [email protected] b Institution
MS received 11 March 2020; revised 5 June 2020; accepted 9 June 2020
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 RuCl33H2O, bis(2-hydroxy-l-naphthaldehyde)adipoyldihydrazone (npahH4) and pyridine in methanol. Findings from X-ray crystallographic data and spectra of IR, UV-Visible, 1 H 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. Keywords. Crystal-color morphology; characterization; packing interactions; additive.
1. Introduction The changes in physical characteristics of a crystal due to additives, impurities, solvent, supersaturation, polymorphism, etc., have been a subject of significant interest and extensive study.1–9 The physical morphological differences may have an imm
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