Gene/Protein Disease Symptom Drug Enzyme Compound
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Query: UNIPROT:P06889 (Mol)
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Momentum-space similarity indices were used in studies linking chemical structure to observed activity. These included (a) the biological activity of various molecules that are of interest due to their capacity for HIV inhibition; and (b) the hyperpolarisabilities of series of conjugated molecules. Study (a) included comparisons of the total valence densities of different molecules or the densities associated with particular molecular fragments. Study (b) involved, for each molecule, a comparison of the momentum-space densities of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals. The momentum-space approach, which is most sensitive to features of the long-range valence electron density, turned out to be particularly useful for cases such as these, in which the physical property or biological activity has no obvious dependence on the bonding topology of the molecules.
J Comput Aided Mol Des 1995 Aug
PMID:Applications of momentum-space similarity. 852 42

Core molecular orbital contribution to the electronic structure of N2O isomers has been studied using quantum mechanical density functional theory combined with a plane wave impulse approximation method. Momentum distributions of wave functions for inner shell molecular orbitals of the linear NNO, cyclic and linear NON isomers of N2O are calculated through the (e, 2e) differential cross sections in momentum space. This is possible because this momentum distribution is directly proportional to the modulus squared of the momentum space wave function for the molecular orbital in question. While the momentum distributions of the NNO and cyclic N2O isomers demonstrate strong atomic orbital characteristics in their core space, the outer core molecular orbitals of the linear NON isomer exhibit configuration interactions between them and the valence molecular orbitals. It is suggested that the frozen core approximation breaks down in the prediction of the electronic structure of such an isomer. Core molecular orbital contributions to the electronic structure can alter the order of total energies of the isomers and lead to incorrect conclusions of the stability among the isomers. As a result, full electron calculations should be employed in the study of N2O isomerization.
Spectrochim Acta A Mol Biomol Spectrosc 2001 Jan
PMID:Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy. 1120 70

Activated T cells have been implicated in chronic rhinosinusitis (CRS) and asthma and physically interact with epithelial cells in the airways. We now report that human airway epithelial cells display significant constitutive cell-surface expression of costimulatory ligands, B7-H1, B7-H2, B7-H3, and B7-DC. Expression of B7-H1 and B7-DC was selectively induced by stimulation of either BEAS2B or primary nasal epithelial cells (PNEC) with interferon (IFN)-gamma (100 ng/ml). The combination of IFN-gamma and tumor necrosis factor-alpha (100 ng/ml) selectively induced expression better than IFN-gamma alone. Fluticasone treatment (10(-7) M) reduced the baseline expression and inhibited the induction of B7-H1 and B7-DC in BEAS2B cells. In vitro exposure of PNEC to IFN-gamma also resulted in selective induction of B7-H1 and B7-DC. Monoclonal antibody blockade of B7-H1 or B7-DC enhanced IFN-gamma expression by purified T cells in co-culture experiments, suggesting that these two B7 homologs inhibit T cell responses at the mucosal surface. Immunohistochemical staining of human sinonasal surgical tissue confirmed the presence of B7-H1, B7-H2, and B7-H3 in the epithelial cell layer, especially in samples from patients diagnosed with Samter's Triad, a severe form of CRS. Real-time PCR analysis of sinonasal tissue revealed elevated levels of B7-H1 and B7-DC in CRS compared with controls. These results demonstrate that epithelial cells express functional B7 costimulatory molecules and that expression of selected B7 family members is inducible in vitro and in vivo. Epithelial B7 homologs could play a role in regulation of lymphocytic activity at mucosal surfaces.
Am J Respir Cell Mol Biol 2005 Sep
PMID:Constitutive and inducible expression of b7 family of ligands by human airway epithelial cells. 1596 27

A molecular tweezer, zinc porphyrin-dithienylethene-zinc porphyrin (ZnP-DTE-ZnP) triad, has been prepared. Triad ZnPor-DTE-ZnPor showed a little electronic communication among the chromophores judged from the comparison of the steady-state absorption and fluorescence spectra for triads and their component compounds. Irradiation of ZnPor-DTE-ZnPor with UV light converts dithienylethene moiety from open form to closed form. The complexation of ZnP-DTE-ZnP with 4,4'-bipyridyl were investigated by absorption and fluorescence spectroscopic measurements. ZnP-DTE-ZnP forms a 1:1 complex with 4,4'-bipyridyl. The stability constants of log K=4.0 and 4.2 mol(-1)dm3 were determined by absorption and fluorescence spectral changes, respectively.
Spectrochim Acta A Mol Biomol Spectrosc 2007 Nov
PMID:Molecular tweezer based on zinc porphyrin-substituted diarylethene. 1732 55

Human papillomavirus (HPV) is considered to be a major etiological factor but is not sufficient for the development of cervical cancer. Other host factors including altered tumor suppressor gene activities might contribute to the carcinogenic process. Fragile Histidine Triad (FHIT) has been shown to play a pivotal role in carcinogenesis. Therefore, we made an attempt to find out point mutation of FHIT gene in HPV mediated cervical cancer in Indian women. 112 cases of cervical carcinoma tissue biopsies and 38 cervical scrapes samples of normal cytology were employed for this study. Herein, we report a novel mutation identified at nucleotide position 655, at codon 98 from CAT --> CGT with ultimate replacement of amino acid Histidine by Arginine in cervical cancer cases. Molecular modeling was performed to predict the effect of this mutation in disease pathology. We predict that this change, His to Arg substitution in substrate-binding domain may generate catalytically inactive protein with loss of tumor suppressor activity.
Mol Cell Biochem 2010 Feb
PMID:Novel missense mutation in FHIT gene: interpreting the effect in HPV-mediated cervical cancer in Indian women. 1973 Sep 90