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Synthesis, magnetic, Hirshfeld, and molecular docking investigations of a mononuclear Ni(II) complex with N-methyldiethanolamine

Al-Zeidaneen, Firas Khalil; Muthu, S.; Anand, Prashant 1; Abbas, Ghulam 1
1 Institut für Anorganische Chemie (AOC), Karlsruher Institut für Technologie (KIT)

Abstract:

Herein, we describe the synthesis and characterization of a mononuclear Ni complex, [Ni(mdeaH$_2)_2$](PhCO$_2)_2$ (1; mdeaH2 ¼ N-methyldiethanolamine, PhCO$_2$ = benzoate). The mononuclear Ni complex was characterized by FT-IR, UV-Vis, single-crystal X-ray diffraction, and its phase purity was confirmed by powder X-ray diffraction (PXRD). Magnetic data revealed antiferromagnetic interactions. Intermolecular interactions in the solid state were investigated by Hirshfeld surface analysis. Moreover, an assessment of potential inhibitory effects of this complex against rabies, rotavirus, and SARS CoV-2 was performed by a molecular docking study that suggests 1 has a strong affinity for three proteins, 6TOU, 7ZFM, and 7WC0, from the Protein Data Bank.


Verlagsausgabe §
DOI: 10.5445/IR/1000169207
Veröffentlicht am 12.03.2024
Originalveröffentlichung
DOI: 10.1080/00958972.2024.2318779
Web of Science
Zitationen: 1
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Anorganische Chemie (AOC)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 18.02.2024
Sprache Englisch
Identifikator ISSN: 0095-8972, 1026-7441, 1029-0389
KITopen-ID: 1000169207
Erschienen in Journal of Coordination Chemistry
Verlag Taylor and Francis
Seiten 1–14
Vorab online veröffentlicht am 13.02.2024
Nachgewiesen in Scopus
Dimensions
Web of Science
Globale Ziele für nachhaltige Entwicklung Ziel 3 – Gesundheit und Wohlergehen
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