Interactions between Naphthenic Acids: Dependence on Molecular Structure Revealed through Statistical Analysis of Ultra-High-Resolution Electrospray Mass Spectra

2014 ◽  
Vol 20 (3) ◽  
pp. 221-231
Author(s):  
Penelope A. Bilton ◽  
Raffaello da Campo ◽  
Ramin Nikzad ◽  
Martin Hazelton ◽  
Peter J. Derrick
Keyword(s):  
Molecular Structure ◽  
Statistical Analysis ◽  
High Resolution ◽  
Mass Spectra ◽  
Naphthenic Acids

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

2020 ◽  
Author(s):  
Jie Cheng ◽  
Yuchen Tang ◽  
Baoquan Bao ◽  
Ping Zhang
Keyword(s):  
Mass Spectrometry ◽  
Molecular Docking ◽  
High Resolution ◽  
Mass Spectra ◽  
High Resolution Mass Spectrometry ◽  
Structural Formula ◽  
Active Compounds ◽  
High Resolution Mass ◽  
Q Exactive ◽  
Resolution Mass

<p><a></a><a></a><a></a><a><b>Objective</b></a>: To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution mass spectrometry and find potential inhibitors that can respond to 2019-nCoV from active compounds of Agsirga by molecular docking technology.</p> <p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass spectrometry was adopted to identify the complex components of Mongolian medicine Agsirga, and separated by the high-resolution mass spectrometry Q-Exactive detector. Then the Orbitrap detector was used in tandem high-resolution mass spectrometry, and the related molecular and structural formula were found by using the chemsipider database and related literature, combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) , retention time, primary mass spectra, and secondary mass spectra information, The fragmentation regularities of mass spectra of these compounds were deduced. Taking ACE2 as the receptor and deduced compounds as the ligand, all of them were pretreated by discover studio, autodock and Chem3D. The molecular docking between the active ingredients and the target protein was studied by using AutoDock molecular docking software. The interaction between ligand and receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p> <p><b>Result</b>: Based on the fragmentation patterns of the reference compounds and consulting literature, a total of 96 major alkaloids and stilbenes were screened and identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with molecular docking, a conclusion was got that there are potential active substances in Mongolian medicine Agsirga which can block the binding of ACE2 and 2019-nCoV at the molecular level.</p>

Statistical analysis of the zero-phase method for aligning noisy high-resolution radar signals

2009 ◽  
Vol 3 (1) ◽  
pp. 62
Author(s):  
R. Gil-Pita ◽  
M. Rosa-Zurera ◽  
P. Jarabo-Amores ◽  
F. López Ferreras
Keyword(s):  
Statistical Analysis ◽  
High Resolution ◽  
Phase Method ◽  
High Resolution Radar ◽  
Radar Signals ◽  
Zero Phase

scholarly journals A Computational Framework for Heparan Sulfate Sequencing Using High-resolution Tandem Mass Spectra

2014 ◽  
Vol 13 (9) ◽  
pp. 2490-2502 ◽  
Author(s):  
Han Hu ◽  
Yu Huang ◽  
Yang Mao ◽  
Xiang Yu ◽  
Yongmei Xu ◽  
...  
Keyword(s):  
High Resolution ◽  
Heparan Sulfate ◽  
Mass Spectra ◽  
Tandem Mass ◽  
Computational Framework ◽  
Tandem Mass Spectra

Electron impact studies. VI. Mass spectra of esters and thioesters. Skeletal rearrangement on electron impact

1967 ◽  
Vol 20 (4) ◽  
pp. 689 ◽  
Author(s):  
JH Bowie ◽  
RG Cooks ◽  
P Jakobsen ◽  
S Lawesson ◽  
G Schroll
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
High Resolution ◽  
Electron Impact ◽  
Mass Spectra ◽  
Skeletal Rearrangement ◽  
Unsaturated Esters ◽  
Impact Studies ◽  
Unsaturated Alcohols ◽  
Metastable Ions

The mass spectra of representative series of simple alkyl acetoacetates, alkyl acetothioacetates, and some unsaturated esters derived from unsaturated alcohols or phenols are reported and discussed. The fragmentation schemes have been established by high resolution measurements, appropriate metastable ions, and by deuterium and 18O labelling. Many of the spectra show significant skeletal rearrangement fragments arising from either loss of carbon monoxide or carbon dioxide.

Crystal and molecular structure of B,B-bis(p-tolyl)boroxazolidine and the orthorhombic form of B,B-diphenylboroxazolidine

1976 ◽  
Vol 54 (20) ◽  
pp. 3130-3141 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Statistical Analysis ◽  
Hydrogen Bonds ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Length Variation ◽  
Full Matrix ◽  
Space Group ◽  
Phenyl Rings ◽  
Related Compounds

Crystals of B,B-bis(p-tolyl)boroxazolidine, 1c, are trigonal, a = 25.1028(9), c = 12.4184(7) Å, Z = 18, space group [Formula: see text]. And crystals of B,B-diphenylboroxazolidine, 1a, are orthorhombic, a = 17.6420(4), b = 14.2527(3), c = 10.205(1) Å, Z = 8, space group Pbca. Both structures were solved by direct methods and were refined by full-matrix least-squares procedures to final R values of 0.057 and 0.040 for 2230 and 1828 reflections with I ≥ 3σ(I) respectively. Both molecules have structures similar to related compounds and feature intermolecular N—H … O hydrogen bonds (N … O = 2.982(2) for 1c and 2.896(2) Å for 1a). Bond lengths are: for 1c; O—C, 1.413(3), O—B, 1.478(3), N—C, 1.488(3), N—B, 1.657(3), C(sp3)—C(sp3), 1.501(4), B—C, 1.616(3) and 1.623(3), mean C—C(ar), 1.395, N—H, 0.93(2) and 0.94(2), mean C(sp3)—H, 1.00, and mean C(ar)—H, 1.00 Å; for 1a; O—C, 1.409(2), O—B, 1.476(2), N—C, 1.489(2), N—B, 1.655(2), C(sp3)—C(sp3), 1.507(3), B—C, 1.613(2) and 1.620(2), mean C—C(ar), 1.391, N—H, 0.93(2) and 0.92(2), mean C(sp3)—H, 1.00, and mean C(ar)—H, 0.98 Å. A statistical analysis of the phenyl C—C distances in compounds 1a, 1b, and 1c has provided an example of statistically significant substituent-induced bond length variation in the phenyl rings.

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