پديدآورندگان :
Badalkhani-Khamseh Farideh Farideh.khamseh@gmail.com Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, Iran; , Hadipour Nasser 1Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, Iran , Ebrahim-Habibi Azadeh Endocrinology and Metabolism Research Institute, Tehran University of Medical Sciences, Tehran, Iran
چكيده فارسي :
First principle computations have been applied to inspect the specifics of the encapsulation behavior of niacin to NH2-terminated PAMAM-G1 dendrimers. All geometry optimizations and energy calculations were performed based on density functional theory (DFT) using the M06-2X functional in conjunction with 6-31G(d) basis set as implemented in GAMESS software package. Implicit solvent effects were addressed through a self-consistent reaction field (SCRF) employing the polarizable continuum model (PCM) considering the dielectric constant of water. To perform chemical shielding (CS) calculations, the gauge-including atomic orbital (GIAO) approach was employed at the M06-2X/6-311+G(d) level of theory. Natural bond orbital (NBO) analysis was performed at the M06-2X/6-311++G(d,p) level as a means to get a clear insight of the charge distributions and steric effects. Structural geometries and interaction energies, NMR and NBO analysis confirm the hydrogen bonding formation between carbonyl group of dendrimer and hydroxyl group of NA upon encapsulation process.
