Makale detayı · 2020
Prediction of Biological Activities, Structural Investigation and Theoretical Studies of meta-cyanobenzyl Substituted Benzimidazolium Salts
- Yıl
- 2020
- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- YÖKSİS dergi adı Acta Chimica Slovenica
- Katalog eşleşmesi (ISSN) Acta Chimica Slovenica
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
OpenAlex · İngilizce
The structuralproperties 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.
Konular
Atıflar
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5 atıf
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Yerel katalogda bu makaleye atıf yapan 14 yayın (OpenAlex referans eşleşmesi; tam dünya listesi değildir).
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