Prediction of biological activities, structural investigation and theoretical studies of meta-cyanobenzyl substituted benzimidazolium salts

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Celepci D. B. , AKTAŞ A.

Acta Chimica Slovenica, cilt.67, ss.830-841, 2020 (SCI Expanded İndekslerine Giren Dergi) identifier

  • Cilt numarası: 67 Konu: 3
  • Basım Tarihi: 2020
  • Doi Numarası: 10.17344/acsi.2019.5790
  • Dergi Adı: Acta Chimica Slovenica
  • Sayfa Sayıları: ss.830-841


The structural properties of meta-cyanobenzyl substituted N-heterocyclic carbene (NHC) precursors were investigated

theoretically. The molecular and crystal structure of one of the compounds was determined by using the single-crystal

X-ray diffraction method. Global reactivity descriptors were analyzed to understand the biological activity behaviors of

the compounds with Density Functional Theory (DFT) B3LYP method with 6-31G* basis set. Vibrational frequencies,

chemical shifts and absorption wavelengths were computed and compared to experimental data. A predictive study for

the biological activities was done using PASS (prediction of activity spectra for biologically active structures) online

software. Biological activity predictions showed the analgesic, substance P antagonist, non-opoid and antiinflammatory

activities of the compounds.