DFT outlook of solvent effect on function of nano bioorganic drugs

Abstract

The different physicochemical properties including energies as well as NQR parameters of -carboline and of its synthetic benzodiazepine receptor, N-ethyl-3-carbamoyl--carboline have been explained in terms of the optimised structure of the solvated molecules at the B3LYP/6-311þþG** level of theory within the Onsager self-consistent reaction field solvation model. Apart from most of the gas phase calculations published on -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 14 N-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.

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

“…NMR calculations on Jackfruit using density functional theory (DFT) reveal that methods including electron correlation show significant improvements in the NMR shielding over results. The NMR measurements were carried out using B3LYP/6-31G* in GIAO method of nuclear magnetic resonance at theoretical concepts in different dielectric constants (Table1) 75,76 .…”

Aromaticity study of heterocyclic anticancer compounds through computational s-nics method

“…( Skander, 2012) . The NICS values for molecules could be indicated as the aromaticity criterion, for other cases such as antidepressant and anticancer compounds and their derivatives, S-NICS values are much more accurate compare to NICS index (Mollaamin, 2012).…”

“…In a concurrent study, NICS is also an actual probe of the individual rings in polycyclic systems.12 Most lately, Lecea et al13 used NICS to characterize the in-plane aromaticity of 1,3-dipolar cycloaddition transition states, and only found evidence for the in-plane delocalization; the p (out-of plane) effects are negligible (Jiao, 1998). In recnt years Computation study in biological field especially on drugs attract the research attention (Mollaamin, 2012).…”

Functionalized Mesoporous Silica Nanoparticle for Levodopa Delivery: A Combination with SWCNTs

“…The type attracting most attention is the single-wall CNT, which has a diameter deserving the name of "nanotube" of 0.4 to 2 nanometers. [50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65] The length is usually in the order of microns, but singlewall CNT with a length about centimeters have recently released. The extremities of the CNT have usually closed with lids of the graphite sheet.…”

“…The extremities of the CNT have usually closed with lids of the graphite sheet. [61][62][63][64][65][66][67][68][69][70] The lids consist of hexagonal crystalline structures (six-membered ring structures) and a total of six pentagonal structures (five-membered ring structures) placed here and there in the hexagonal structure. The first report by Iijima was on the multiwall form, coaxial carbon cylinders with a few tens of nanometers in outer diameter.…”