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  • Potential energy functions and the role of conformational entropy of clonidine-like imidazolidines in determining their affinity for ▫$\alpha-adrenergic$▫ receptors
    Avbelj, Franc, kemik ; Hadži, Dušan
    Energy as a function of the ring interplanar torsional angle was calculated for 12 2-(phenylimino)imidazolidines by the method of perturbation configuration interaction using localized orbitals. The ... potential energy functions indicate that the molecules may assume any conformation with in rather broad limits. The functions were used in calculating the gas phase and solution conforrnational entropies. The latter were used as the independent variable in regression analysis to derive equations connecting the conforrnational entropy with pK; (pKi = -log K;) for [3H]clonidine displacement (literature data). As a comparison, correlations between pKiand several other parameters (modified neglect of diatomic overlap-computed highest occupied and lowest unoccupied molecular orbital energies and dipole moments; pKa; log P; substituent steric parameters) were sought. Correlation coefficients C > 0.6 were obtained with the conforrnational entropy (-0.77), and the ortho steric parameter s (-0.71). The correlation with the conforrnational entropy was not markedly improved by adding other parameters in multiple regression analysis. This result is discussed in terms of the contribution to the ligand-receptor complexation free energy ari sing from theconforrnational restriction of the ligands upon binding to the receptor.
    Vir: Molecular pharmacology. - ISSN 0026-895X (Vol. 27, no. 4, 1985, str. 466-470)
    Vrsta gradiva - članek, sestavni del
    Leto - 1985
    Jezik - angleški
    COBISS.SI-ID - 1697306

vir: Molecular pharmacology. - ISSN 0026-895X (Vol. 27, no. 4, 1985, str. 466-470)
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