Structure-activity study of thiazides by magnetic resonance methods (NQR, NMR, EPR) and DFT calculations

Towards Understanding Drugs on the Molecular Level to Design Drugs of Desired Profiles

“…A combination of experimental and theoretical techniques has certainly much to offer for the studies of drugs or potential drugs in early phases of drug research. Their capabilities in particular when applied to the known drugs, have been well documented in literature [92,99,101,104,105,148,[156][157][158][159][160][161][184][185][186][187][188][189]. Although in some fields the NMR or NQR are not competitive to IR, UV or XRD the examples of combined studies given above show that both techniques have a potential to elicit structural and physico-chemical information about a molecule of dug, target or the interaction drug-target.…”

“…The difference is only in one bond (in CTZ either the bond N(2)-C(3) or C(3)-N(4) is double, while in HCTZ one hydrogen atom occurs at N(2) and N(4), and the two bonds N(2)-C(3) and C(3)-N(4) are single). This structural difference results in a significant (1.26 MHz) difference in frequencies, which makes the distinction of both compounds very easy [92]. As far as large structures are concerned, a striking example of NQR application was a direct observation of Zn 2+ in Carbonic Anhydrase (CA), the first enzyme whose activity was recognised to be related to the presence of Zn 2+ , which was postulated as the activator of bound H 2 O. CA, which commonly occurs in all mammalian tissues, plants, algae, and bacteria, is perhaps one of the best recognised metalloprotein.…”

Impact of structural differences in carcinopreventive agents indole-3-carbinol and 3,3′-diindolylmethane on biological activity. An X-ray, 1H–14N NQDR, 13C CP/MAS NMR, and periodic hybrid DFT study

“…The factors responsible for the large differences in water solubility (insoluble DIM versus soluble, 7 mg/ml, I3C) and melting point (436-439 K, DIM versus 369-372 K, I3C) are also not known. In our current study we combined different techniques: 1 H-14 N NQDR, 13 C CP/MAS NMR, X-ray and DFT calculations often (Latosiń ska, 2005(Latosiń ska, , 2007Latosiń ska et al, 2014a,b,c) used separately in the studies of pharmaceutically relevant solid samples. The X-ray diffraction method provided the information on the crystalline packing including the positions of all atoms and the effects of atomic vibrations (e.g.…”

“…isotropic or anisotropic atomic motions resulting from internal static or dynamic disorder, lattice defects). Two non-destructive spectroscopies 1 H-14 N NQDR and 13 C CP/MAS (direct probes of the short-range order) delivered description of the neighbourhood of the vicinity of all nitrogen and carbon atoms, respectively and provided information on the nature of interactions from local single atoms perspective (Latosiń ska, 2005). To analyse crystalline packing 3D Hirshfeld surface approach was applied.…”

DFT outlook of solvent effect on function of nano bioorganic drugs

“…The application of the NQR spectroscopy in the investigation of numerous biologically active systems has been widely reported in the literature [7][8][9][10][11], while the papers devoted to the analysis of NQR parameters in solutions are scarce and further investigation is needed.…”