Abstract
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.
Highlights
N-heterocyclic carbenes (NHC) are cyclic carbenes containing at least one amino substituent.[1]
Natural bond orbital (NBO) analysis was used to analyze the stability of the molecules arising from hyperconjugative interactions and charge delocalization
The biological reactivity of the compounds was predicted by global reactivity descriptors and using PASS online
Summary
N-heterocyclic carbenes (NHC) are cyclic carbenes containing at least one amino substituent.[1]. Biological experiments are often limited in terms of sample, time and cost. In this context, DFT-based reactivity descriptors are advantageous and generally be consistent with the experimental observations.[11] In recent years, the prediction of the reactivity of chemical systems is one of the main purposes of theoretical chemistry. For analyzing and understanding the biological reactivity of the chemical systems, several reactivity descriptors have been proposed. Biological reactivity studies of three compounds 2b, 2f and 2g were carried out through these global reactivity descriptors. Natural bond orbital (NBO) analysis was used to analyze the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT studies and PASS online predictions point out the similar activity results for the compounds. As proved by enzyme inhibition studies,[10] these compounds can be a candidate as new drugs for therapy of some diseases such as glaucoma, epilepsy, gastric and duodenal ulcers, osteoporosis, mountain sickness, or neurological disturbances
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