Synthesis, in vitro anticancer activities, and quantum chemical investigations on 1,3-bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex

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Date
2021Author
Serdaroğlu, GoncagülŞahin-Bölükbaşı, Serap
Barut-Celepçi, Duygu
Sevinçek, Resul
Şahin, Neslihan
Gürbüz, Nevin
Özdemir, İsmail
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Serdaroğlu, G., Şahin-Bölükbaşı, S., Barut-Celepci, D., Sevinçek, R., Şahin, N., Gürbüz, N., & Özdemir, İ. (2021). Synthesis, in vitro anticancer activities, and quantum chemical investigations on 1, 3-bis-(2-methyl-2-propenyl) benzimidazolium chloride and its Ag (I) complex. Journal of Chemical Research, 45(5-6), 596-607.Abstract
1,3-Bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex are synthesized and the structures are
elucidated using spectroscopies techniques. The molecular and crystal structures of the benzimidazolium salt are
confirmed by X-ray crystallography. The molecular geometries of the benzimidazolium and its Ag(I) salt are analyzed
using the B3LYP functional with the 6–311+G(d,p)/LANL2DZ basis set. The observed Fourier transform infrared and
nuclear magnetic resonance isotropic shifts are compared with the calculated values. Besides, the quantum chemical
identifiers, significant intramolecular interactions, and molecular electrostatic potential plots are used to show the
tendency/site of the chemical reactivity behavior. The three-dimensional Hirshfeld surfaces and the associated twodimensional
fingerprint plots are applied to obtain an insight into the behavior of the interactions in the crystal. Both
compounds are tested for their in vitro anticancer activities against DU-145 and MCF-7 cancer cells and L-929 noncancer
cells using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay.
Source
Journal of Chemical ResearchVolume
45Issue
5-6URI
https://journals.sagepub.com/doi/full/10.1177/1747519820950219https://hdl.handle.net/20.500.12418/12985