Search results for " molecule"
showing 10 items of 1523 documents
High resolution molecular spectroscopy of the sulfur-containing XY2 type molecules.
2010
In this thesis, we analyzed the high resolution absorption molecular spectra of H2S, D2S, HDS and SO2 registered for the first time or with better experimental characteristics as compared with those registered before. For the first time in the practice of rotation-vibrational spectroscopy in the frame of the devel- oped method of "global ftting" the analysis of 22 bands (as a whole more than 9700 rotation- vibrational lines) of D2S molecule is realized. This method of "global fitting" is developed with regard to molecules of Cs symmetry; on this basis a simultaneous analysis of all the known up to the present rotation-vibrational spectra of HDS molecule is realized. The SPGF method is appli…
"Expanded" local mode approach and isotopic effect in polyatomic molecules
2014
In this thesis, on the base of the "expanded", local mode approach and general isotopic substitution theory we obtain sets of simple analytical relations between spectroscopic parameters (harmonic frequencies, anharmonic coefficients, ro-vibrational parameters, different kinds of Fermi and Coriolis-type interaction parameters) of the CH2D2, CH3D and CHD3 molecules. All of them are expressed as simple functions of spectroscopic parameters of the mother CH4 molecule. Test calculations with the isotopic relations show that even without including prior informations about the isotopic species, numerical results of calculations are in a good agreement both with experimental data and results of ab…
Algebraic study of pyramidal molecules in the very excited vibrational states.
2005
In the frame of the algebraic formalism U(p+1), we developed the method to build a vibrational Hamiltonian corresponding to a set of three identical oscillators. In order to test the model, we apply it to the molecules of stibine and arsine. We introduce a supplementary intermediate group K(3) inspired by the similar formalism used in nuclear physics. This group K(3) gives additional labels for classification of the energy levels. The eigenvalues of these invariant operators distinguish the local states of the molecule. Then we study the coupling of the vibrational modes of stretching and bending for the non plane XY3 molecules. We present the construction of an algebraic operator of coupli…
Molecular mechanism of T-cell protein tyrosine phosphatase (TCPTP) activation by mitoxantrone.
2013
T-cell protein tyrosine phosphatase (TCPTP) is a ubiquitously expressed non-receptor protein tyrosine phosphatase. It is involved in the negative regulation of many cellular signaling pathways. Thus, activation of TCPTP could have important therapeutic applications in diseases such as cancer and inflammation. We have previously shown that the α-cytoplasmic tail of integrin α1β1 directly binds and activates TCPTP. In addition, we have identified in a large-scale high-throughput screen six small molecules that activate TCPTP. These small molecule activators include mitoxantrone and spermidine. In this study, we have investigated the molecular mechanism behind agonist-induced TCPTP activation.…
Efficient polarization of high-angular-momentum systems
2016
We propose methods of optical pumping that are applicable to open, high-angular-momentum transitions in atoms and molecules, for which conventional optical pumping would lead to significant population loss. Instead of applying circularly polarized cw light, as in conventional optical pumping, we propose to use techniques for coherent population transfer (e.g., adiabatic fast passage) to arrange the atoms so as to increase the entropy removed from the system with each spontaneous decay from the upper state. This minimizes the number of spontaneous-emission events required to produce a stretched state, thus reducing the population loss due to decay to other states. To produce a stretched stat…
Cutaneous Exposure to the Superantigen Staphylococcal Enterotoxin B Elicits a T-Cell-Dependent Inflammatory Response
1996
We analyzed the impact of superantigens secreted by skin-colonizing Staphylococci on the skin and the associated lymphoid tissue following epicutaneous application and intracutaneous injection of small amounts of staphylococcal enterotoxin B (SEB). A single intracutaneous injection of 50 ng of SEB elicited a strong inflammatory response in the skin of BALB/c mice. Three to 6 h later, we observed langerhans cell activation, mast cell degranulation, vasodilation, upregulation of ICAM-1, and induction of VCAM-1 on dermal blood vessels, with vascular adhesion of granulocytes. by 12 to 24 h, cell infiltration of the dermis increased, reaching the epidermis. Among the infiltrating leukocytes, a s…
Spectrum emitted by a trapped electron
2007
We study the behaviour of a homonuclear molecule driven by an intense laser field. Newton's laws are used to describe the dynamics of nuclei while the quantal approach is reserved to the study of the electron. It is observed that the nuclei can oscillate or dissociate according to the degree of ionization of the molecule. In case of low ionization rate it is shown that great amount of information can be obtained by using the simplified approaches of fixed nuclei and of two-state approximation. Under suitable conditions the electron wave function spends a long time localized around one nucleus. The harmonic generation of the molecule is studied and seen to contain even harmonics.
DRUDIT: Web-based DRUgs DIscovery Tools to design small molecules as modulators of biological targets
2019
Abstract Motivation New in silico tools to predict biological affinities for input structures are presented. The tools are implemented in the DRUDIT (DRUgs DIscovery Tools) web service. The DRUDIT biological finder module is based on molecular descriptors that are calculated by the MOLDESTO (MOLecular DEScriptors TOol) software module developed by the same authors, which is able to calculate more than one thousand molecular descriptors. At this stage, DRUDIT includes 250 biological targets, but new external targets can be added. This feature extends the application scope of DRUDIT to several fields. Moreover, two more functions are implemented: the multi- and on/off-target tasks. These tool…
Synthesis and biological evaluation of 2- and 3-aminobenzo[b]thiophene derivatives as antimitotic agents and inhibitors of tubulin polymerization.
2007
Two new series of inhibitors of tubulin polymerization based on the 2-amino-3-(3,4,5-trimethoxybenzoyl)benzo[b]thiophene molecular skeleton and its 3-amino positional isomer were synthesized and evaluated for antiproliferative activity, inhibition of tubulin polymerization, and cell cycle effects. Although many more 3-amino derivatives have been synthesized so far, the most promising compound in this series was 2-amino-6-methyl-3-(3,4,5-trimethoxybenzoyl)benzo[b]thiophene, which inhibits cancer cell growth at subnanomolar concentrations and interacts strongly with tubulin by binding to the colchicine site.
Antiproliferative agents that interfere with the cell cycle at the G(1)-->S transition: further development and characterization of a small library o…
2008
In this continuation of our research on derivatives containing the stilbene privileged structure or that are derived from it, we report the results of further studies carried out on the previously initiated collection of compounds. We used a parallel synthetic approach to rapidly obtain small sets of compounds and started the annotation of the library in progress by calculating some physicochemical properties to be eventually correlated with biological activities. A pharmacophore for the antiproliferative activity was also built to summarize the features of the library. We evaluated the antiproliferative and pro-apoptotic activities of all compounds as well as the cell-cycle effects of some…