QSAR Study of ORL1 Agonist Analgesic Effect of Some Imidazoles with Molecular Descriptors

• DOI: 10.37358/rc.18.2.6127
• Publication Date: 2020-02-07T11:23:43Z
• Authors: Octavian Istratoaie; Luciana Teodora R...; Renata Maria Varut; Marius Ciprian Varut; Mircea Catalin Fo...; Maria Fortofoiu; Roxana Kostici
• Keywords: 03 medical and health sciences; 0305 other medical science

Imidazole and its derivates represent an interesting source of study for researchers for more than a century and was recently studied for their analgesic effect by ORL-1 receptor agonist effect on. In the theoretical study we used molecular mechanics programs and we characterized the structural properties for a series of ten imidazoles. The selected physico-chemical descriptors were: the HOMO and LUMO frontier orbitals, the dipole moment, the heat of formation, the total energy of the molecule, the ionization energy, the surface area and the molecular volume. From the correlation study we noticed the dependence between the analgesic effect and the total energy, the area of the molecular surface and the molecular volume.