Ab initiostudies of structural features not easily amenable to experiment. 17. The molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies

1982 ◽  
Vol 3 (1) ◽  
pp. 53-61 ◽  
Author(s):  
C. Van Alsenoy ◽  
J. N. Scarsdale ◽  
Lothar Schäfer
Keyword(s):  
Structural Features ◽  
Molecular Structures ◽  
Cyclic Hydrocarbons

scholarly journals Why Polyphenols have Promiscuous Actions? An Investigation by Chemical Bioinformatics

2016 ◽  
Vol 11 (5) ◽  
pp. 1934578X1601100
Author(s):  
Guang-Yan Tang
Keyword(s):  
Redox Potential ◽  
Bioinformatics Analysis ◽  
Expression Profiles ◽  
Gene Expression Profiles ◽  
Critical Factor ◽  
Structural Features ◽  
Molecular Structures ◽  
Pharmacological Effects ◽  
Protein Targets ◽  
Structure Activity

Despite their diverse pharmacological effects, polyphenols are poor for use as drugs, which have been traditionally ascribed to their low bioavailability. However, Baell and co-workers recently proposed that the redox potential of polyphenols also plays an important role in this, because redox reactions bring promiscuous actions on various protein targets and thus produce non-specific pharmacological effects. To investigate whether the redox reactivity behaves as a critical factor in polyphenol promiscuity, we performed a chemical bioinformatics analysis on the structure-activity relationships of twenty polyphenols. It was found that the gene expression profiles of human cell lines induced by polyphenols were not correlated with the presence or not of redox moieties in the polyphenols, but significantly correlated with their molecular structures. Therefore, it is concluded that the promiscuous actions of polyphenols are likely to result from their inherent structural features rather than their redox potential.

ASSOCIATION OF FEATURE GENE EXPRESSION WITH STRUCTURAL FINGERPRINTS OF CHEMICAL COMPOUNDS

2011 ◽  
Vol 09 (04) ◽  
pp. 503-519 ◽  
Author(s):  
YUN LI ◽  
KANG TU ◽  
SIYUAN ZHENG ◽  
JINGFANG WANG ◽  
YIXUE LI ◽  
...  
Keyword(s):  
Gene Expression ◽  
Structural Information ◽  
Expression Profiles ◽  
Gene Expression Profiles ◽  
Structural Difference ◽  
Structural Features ◽  
Molecular Structures ◽  
Transcriptomics Data ◽  
Function Relationship ◽  
Relationship Of

Exploring the relationship between a chemical structure and its biological function is of great importance for drug discovery. For understanding the mechanisms of drug action, researchers traditionally focused on the molecular structures in the context of interactions with targets. The newly emerged high-throughput "omics" technology opened a new dimension to study the structure–function relationship of chemicals. Previous studies made attempts to introduce transcriptomics data into chemical function investigation. But little effort has been made to link structural fingerprints of compounds with defined intracellular functions, i.e. expression of particular genes and altered pathways. By integrating the chemical structural information with the gene expression profiles of chemical-treated cells, we developed a novel method to associate the structural difference between compounds with the expression of a definite set of genes, which were called feature genes. A subtraction protocol was designed to extract a minimum gene set related to chemical structural features, which can be utilized in practice as markers for drug screening. Case studies demonstrated that our approach is capable of finding feature genes associated with chemical structural fingerprints.

OPTIMIZATION OF ANTIPROLIFERATIVE ACTIVITY OF SYNTHETIC UREDIO-SUBSTITUTED SULFAMATE DERIVATIVES: QSAR APPROACH

INDIAN DRUGS ◽  
2016 ◽  
Vol 53 (08) ◽  
pp. 17-23
Author(s):  
M. C. Sharma ◽  
Keyword(s):  
Antiproliferative Activity ◽  
Predictive Accuracy ◽  
Structural Features ◽  
Molecular Structures ◽  
Classification Model ◽  
Coefficient Of Determination ◽  
Breast Cancer Cell Lines ◽  
Chemical Information ◽  
Classification Models ◽  
Stepwise Variable Selection

The main goal of this study was to construct an accurate classification model for the prediction of the antiproliferative activity against breast cancer cell lines of uredio-substituted sulfamates based on molecular structures alone and provide some insights into the structural features responsible for their activity. Partial least squares coupled with stepwise variable selection led to a statistically best significant model with coefficient of determination (r2) of 0.8396 and cross validated correlation coefficient (q2) of 0.7922. Design of novel uredio-substituted sulfamate molecules has been performed on the basis of chemical information obtained from descriptors of QSAR equations. The predictive accuracy of models, together with the identification of important contributions in QSAR and classification models, offer the possibility of designing potent selective inhibitors and estimating their activity prior to synthesis.

Syntheses and molecular structures of some di(amidino)monosilanes

2021 ◽  
Vol 44 (1) ◽  
pp. 228-238
Author(s):  
Markus Bös ◽  
Marcus Herbig ◽  
Uwe Böhme ◽  
Edwin Kroke
Keyword(s):  
Raman Spectroscopy ◽  
Single Crystal ◽  
High Field ◽  
Structural Features ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
One Pot ◽  
X Ray ◽  
Field Shift ◽  
Nmr Signals

Abstract The syntheses of three different amidinosilanes of the type Me2Si[N=C(Ph)R]2 with R = pyrrolidino, morpholino, and diethylamino and one derivative with the composition R2Si[N=C(Ph)R]2 with R = morpholino are reported. These compounds were prepared in one-pot syntheses including three consecutive steps. All products are analysed by single crystal X-ray diffraction, NMR, and Raman spectroscopy. The Si–N=C–N units of these compounds show characteristic structural features and cause a significant high field shift of the 29Si NMR signals.

Structural studies of organoboron compounds. XVI. Preparation and crystal and molecular structures of 4,4-dimethyl-2,5,5-triphenyl-1,3-dioxa-4-azonia-2-bora-5-boratacyclopentane and 4,4,5,5-tetramethyl-2,2-diphenyl-1,3-dioxa-4-azonia-2-boratacyclopentane

1984 ◽  
Vol 62 (5) ◽  
pp. 838-844 ◽  
Author(s):  
W. Kliegel ◽  
H.-W. Motzkus ◽  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Physical Properties ◽  
Least Squares ◽  
Steric Hindrance ◽  
Direct Methods ◽  
Structural Features ◽  
Molecular Structures ◽  
Structural Studies ◽  
Full Matrix ◽  
Space Group ◽  
Crystal And Molecular Structures

Details of the synthesis, physical properties, and molecular structures of 4,4-dimethyl-2,5,5-triphenyl-1,3-dioxa-4-azonia-2-bora-5-boratacyclopentane, 4, and 4,4,5,5-tetramethyl-2,2-diphenyl-1,3-dioxa-4-azonia-2-boratacyclopentane, 5, are reported. Crystals of 4 are triclinic, a = 9.841(2), b = 14.722(3), c = 6.6701(12) Å, α = 86.79(1), β = 102.95(1), γ = 93.89(1)°, Z = 2, space group [Formula: see text]; and those of 5 are monoclinic, a = 14.9164(12), b = 6.4732(3), c = 18.2248(15) Å, β = 117.263(3)°, Z = 4, space group Cc. Both structures were solved by direct methods and were refined by full-matrix least-squares procedures to final R values of 0.032 and 0.035 for 1456 and 1649 observed reflections, respectively. Molecules of 4 contain non-planar BOBON rings with an unusually long N(sp3)—B(sp3) distance of 1.728(3) Å and in 5 there is a long N(sp3)—C(sp3) bond of 1.591(3) Å. These structural features are ascribed to steric hindrance.

Thermochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons

1971 ◽  
Vol 75 (9) ◽  
pp. 1264-1271 ◽  
Author(s):  
Richard H. Boyd ◽  
Shiv N. Sanwal ◽  
Shahrokh Shary-Tehrany ◽  
Donal McNally
Keyword(s):  
Thermodynamic Functions ◽  
Molecular Structures ◽  
Cyclic Hydrocarbons
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