DFT outlook of solvent effect on function of nano bioorganic drugs

摘要

The different physicochemical properties including energies as well as NQR parameters of β-carboline and of its synthetic benzodiazepine receptor, N-ethyl-3-carbamoyl-β-carboline have been explained in terms of the optimised structure of the solvated molecules at the B3LYP/6-311++G** level of theory within the Onsager self-consistent reaction field solvation model. Apart from most of the gas phase calculations published on β-carbolines, in this work, we have included solvation effects in order to predict the relative physicochemical properties of these compounds. It often means that the gas phase calculations are insufficient and therefore the inclusion of these solvation effects is necessary. In order to gain insight into typical solvent-ligand interactions, their total and relative energies as well as dipole moments have been determined in different solvents of variable polarity. To analyse the electrostatic interactions of particular bioactive atoms in both considered ligands with different solvents, the 14N-NQR parameters have been determined for individual nitrogen atoms of the compounds considered. Our finding leads us to wonder that the physiological function of the two considered ligands of GABA receptor involves alertness and other related attributes of any consistency embedded in solvation effects.View full textDownload full textKeywords β-carbolines, solvation effects, dielectric constant, NQR parameters, density functional methodRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00319104.2011.646444