A Theoretical Study of 2-hydroxyethyl Substituted NHC Precursors Containing ortho–, meta– and para– methylbenzyl: Global Reactivity Descriptors and Prediction of Biological Activities
Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.11, no.1, pp.258-267, 2021 (TRDizin)
- Publication Type: Article / Article
- Volume: 11 Issue: 1
- Publication Date: 2021
- Doi Number: 10.21597/jist.756249
- Journal Name: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Journal Indexes: TR DİZİN (ULAKBİM)
- Page Numbers: pp.258-267
- Dokuz Eylül University Affiliated: Yes
Abstract
In this work, three 2-hydroxyethyl substituted N-heterocyclic carbene (NHC) precursors containing ortho–, meta– and para– methylbenzyl fragments are characterized theoretically. Theoretical calculations are performed to gain insight into these three molecules’ electronic properties (HOMO-LUMO energy, MEP and global reactivity descriptors) and biological behaviors. Also, atomic charges are calculated and molecular orbital analysis is performed. In order to investigate the stability of the molecules resulting from hyperconjugative interactions and charge delocalization, natural bond orbital (NBO) analysis is used. A predictive study for the biological activities is carried out using PASS (prediction of activity spectra for biologically active structures) online software. Biological activity predictions showed the substance P antagonist, analgesic and antiinflammatory activities of the compounds.