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NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
Torsion angles from chemical shifts:
Preditor
TALOS
Promega- Proline
Secondary structure from chemical shifts:
CSI (via RCI server)
TALOS
MICS caps, β-turns
d2D
PECAN
Flexibility from chemical shifts:
RCI
Interactions from chemical shifts:
HADDOCK
Chemical shifts re-referencing:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
Quality Control Check
NMR spectrum prediction:
FANDAS
MestReS
V-NMR
Flexibility from structure:
Backbone S2
Methyl S2
B-factor
Molecular dynamics:
Gromacs
Amber
Antechamber
Chemical shifts prediction:
From structure:
Shiftx2
Sparta+
Camshift
CH3shift- Methyl
ArShift- Aromatic
ShiftS
Proshift
PPM
CheShift-2- Cα
From sequence:
Shifty
Camcoil
Poulsen_rc_CS
Disordered proteins:
MAXOCC
Format conversion & validation:
CCPN
From NMR-STAR 3.1
Validate NMR-STAR 3.1
NMR sample preparation:
Protein disorder:
DisMeta
Protein solubility:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


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Old 05-26-2018, 04:12 PM
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Default [Anti-inflammatory active fraction screening and mechanism of unripe Forsythiae Fructus based on ¹H-NMR metabolomics].

[Anti-inflammatory active fraction screening and mechanism of unripe Forsythiae Fructus based on ¹H-NMR metabolomics].

Related Articles [Anti-inflammatory active fraction screening and mechanism of unripe Forsythiae Fructus based on ¹H-NMR metabolomics].

Zhongguo Zhong Yao Za Zhi. 2016 Sep;41(18):3443-3450

Authors: Yue YH, He P, Sun YN, Bai GY, Hao XL, Ni Y

Abstract
To screen the anti-inflammatory active fraction of unripe Forsythiae Fructus, and elucidate the action mechanism, water decoction, ethyl acetate portion, n-butanol portion and residue water extracts of unripe Forsythiae Fructus were administered into rats for continuously 15 days. The acute lung injury inflammatory model was established to observe the section structure of lung tissues. Levels of IL-6, TNF-?, IL-1? and IL-10 in bronchoalveolar lavage fluid were determined by ELISA kits, and changes in endogenous metabolites in serum were analyzed based on 1H-NMR metabolomics. The results showed that ethyl acetate portion of unripe Forsythiae Fructus had a better anti-inflammatory activity against acute lung injury, and could suppress the release of inflammatory factors of IL-6, TNF-?, IL-1?, significantly reduce contents of creatine, ?-OH-butyrate, succinate, lysine, valine, isoleucine and glutamine, and elevate the content of GPC in serum. Ethyl acetate portion was proved to be the main fraction of anti-inflammatory activity from the perspective of endogenous metabolites in serum, and played an anti-inflammatory role by regulating creatine metabolism, choline metabolism, branched-chain amino acid metabolism and TCA cycles. This study could lay a foundation for studying pharmacodynamic material basis of unripe Forsythiae Fructus.


PMID: 28925130 [PubMed - indexed for MEDLINE]



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