Prediction of Biological Activities, Structural Investigation and Theoretical Studies of meta-cyanobenzyl Substituted Benzimidazolium Salts
ACTA CHIMICA SLOVENICA, cilt.67, sa.3, ss.830-841, 2020 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 67 Sayı: 3
- Basım Tarihi: 2020
- Doi Numarası: 10.17344/acsi.2019.5790
- Dergi Adı: ACTA CHIMICA SLOVENICA
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Central & Eastern European Academic Source (CEEAS), Chemical Abstracts Core, EMBASE, MEDLINE, Directory of Open Access Journals, DIALNET
- Sayfa Sayıları: ss.830-841
- Anahtar Kelimeler: N-heterocyclic precursors, crystal structure, DFT, PASS online
- Dokuz Eylül Üniversitesi Adresli: Evet
Özet
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.