A DFT study on the mechanism of a novel, regioselective, intramolecular N–π rearrangement of cis and trans-η1-N-Cp*Rh-hydroxytamoxifen complexes to their η6 derivatives; potential breast cancer pharmaceuticals, and fluorescent probes

2009 ◽  
pp. 4334 ◽  
Author(s):  
Irena Efremenko ◽  
Siden Top ◽  
Jan M. L. Martin ◽  
Richard H. Fish
Keyword(s):  
Breast Cancer ◽  
Fluorescent Probes ◽  
Dft Study ◽  
Cis And Trans

Copper(II)-Binding Ability of Stereoisomeric cis- and trans-2-Aminocyclohexanecarboxylic Acid–l-Phenylalanine Dipeptides. A Combined CW/Pulsed EPR and DFT Study

2012 ◽  
Vol 51 (3) ◽  
pp. 1386-1399 ◽  
Author(s):  
Nóra V. Nagy ◽  
Sabine Van Doorslaer ◽  
Terézia Szabó-Plánka ◽  
Senne Van Rompaey ◽  
Andrea Hamza ◽  
...  
Keyword(s):  
Dft Study ◽  
Binding Ability ◽  
Pulsed Epr ◽  
Aminocyclohexanecarboxylic Acid ◽  
Cis And Trans

scholarly journals Spatial Organization of the Gene Regulatory Program: An Information Theoretical Approach to Breast Cancer Transcriptomics

Entropy ◽  
2019 ◽  
Vol 21 (2) ◽  
pp. 195 ◽  
Author(s):  
Guillermo de Anda-Jáuregui ◽  
Jesús Espinal-Enriquez ◽  
Enrique Hernández-Lemus
Keyword(s):  
Breast Cancer ◽  
Gene Regulation ◽  
Spatial Organization ◽  
Spatial Relationship ◽  
Information Theoretic ◽  
Gene Regulatory ◽  
Trans Regulation ◽  
Cis And Trans ◽  
Biological State ◽  
Trans Gene

Gene regulation may be studied from an information-theoretic perspective. Gene regulatory programs are representations of the complete regulatory phenomenon associated to each biological state. In diseases such as cancer, these programs exhibit major alterations, which have been associated with the spatial organization of the genome into chromosomes. In this work, we analyze intrachromosomal, or cis-, and interchromosomal, or trans-gene regulatory programs in order to assess the differences that arise in the context of breast cancer. We find that using information theoretic approaches, it is possible to differentiate cis-and trans-regulatory programs in terms of the changes that they exhibit in the breast cancer context, indicating that in breast cancer there is a loss of trans-regulation. Finally, we use these programs to reconstruct a possible spatial relationship between chromosomes.

scholarly journals Some DADNE Originated Cyclic Isomers - A DFT Study

2020 ◽  
pp. 137-153
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Spectral Data ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Type Molecule ◽  
Cis And Trans ◽  
Ionic Forms

Diaminodinitroethylene (DADNE) has three constitutional isomers, geminal, cis and trans. The geminal one is the well known FOX-7 explosive. It is a push-pull type molecule. In the present study, within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p), two cyclic dimeric structures of DADNE are investigated quantum chemically. Also their mono ionic forms have been investigated (unrestricted treatment). All the structures are found to be stable. Various quantum chemical and spectral data are collected computationally and discussed.

scholarly journals DFT study of reductive functionalization in cis and trans cobalt–methyl–bipyridine complexes

2015 ◽  
Vol 1073 ◽  
pp. 102-105 ◽  
Author(s):  
Shannon L. Teaw ◽  
Brittney W. Thornton ◽  
Justin Qian ◽  
Franklin Jia ◽  
Dale R. Pahls ◽  
...  
Keyword(s):  
Dft Study ◽  
Cis And Trans ◽  
In Cis

Biomarker-targeted fluorescent probes for breast cancer imaging

2018 ◽  
Vol 29 (5) ◽  
pp. 648-656 ◽  
Author(s):  
Dongfang Yue ◽  
Meiling Wang ◽  
Fei Deng ◽  
Wenting Yin ◽  
Haidong Zhao ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Fluorescent Probes ◽  
Cancer Imaging ◽  
Breast Cancer Imaging
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