Studies of the molecular docking, antibacterial, antifungal, and DNA interaction of mixed-ligand Ni(II) complexes with gabapentin or pregabalin and diimine coligands
INORGANICA CHIMICA ACTA（2024）
摘要
A group of nickel(II) complexes with mixed ligands (1-9) belong to the form [Ni(L)(2)(H2O)(2)].2H(2)O; [Ni(L)(diimine)(NO3)].2H(2)O and [Ni(L)(diimine)(H2O)(y)].NO3nH(2)O where L = gabapentin (Gpn) or pregabalin (Preg); y = 2, n = 4 and y = 4, n = 3 1/2, the diimines are 1,10-phenanthroline (Phen), 2,2 '-dipyridyl (2-Dipy) and 4,4 '-dipyridyl (4-Dipy) have been effectively synthesized and described. XRD data using Expo2014 computer program treated the XRD data showing: monoclinic, tetragonal and triclinic crystal orders. IR spectra showed that Preg and Gpn used COOH- to ligate as monodentate ligand to the Ni2+. While 4-Dipy is bound as a monodentate ligand, Phen and 2-Dipy coordinate as bidentate chelating agents. The resulting magnetic moment values and UV-Vis spectra data confirmed deformed octahedral and tetrahedral to pseudo tetrahedral stereochemistry. The complexes' electronic absorption spectrum titration was used to compute the K-b values, which varied in the following order: 4-Dipy > 2-Dipy > Phen. The Ni2+ mixed-ligand complexes' in vitro biological activity was tested against Aspergillus fumigatus and Candida albicans fungus, as well as Gram + ve Staphylococcus aureus and Gram-ve Escherichia coli pathogenic bacteria. Molecular docking studies of the complexes was carried out using penicillin-binding proteins. Obtained data demonstrated the preferential binding of complex (9) within the catalytic Staph. aureus PBP4 pocket which came in good agreement with the in-vitro anti-bacterial activities.
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关键词
Ni(II) ternary complexes,Synthesis,Characterization,DNA binding,Antimicrobial activity,And molecular docking investigations
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