Small molecules against Ebola: NMR reveals drug leads

		BioNMR > Educational resources > General
Small molecules against Ebola: NMR reveals drug leads

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

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:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

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:

Isotope labeling:

Solid-state NMR:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

02-15-2011, 09:12 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,174

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

Small molecules against Ebola: NMR reveals drug leads

Small molecules against Ebola: NMR reveals drug leads

There is neither vaccine nor cure for the Ebola virus, which causes fatal haemorrhagic fever in humans. However, a new NMR spectroscopic study by US researchers scientists has led to the discovery of a family of small molecules that apparently bind to the outer protein coat of the virus and halt its entry into human cells, so offering the possibility of an antiviral medication against the disease.

Source: Spectroscopynow.com

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction Abstract While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1H chemical shifts in which molecular motions, the...	nmrlearner	Journal club	0	02-11-2012 10:31 AM
Researchers Look at Averting Drug Resistance - Drug Discovery & Development <img alt="" height="1" width="1" /> Researchers Look at Averting Drug Resistance Drug Discovery & Development Kern and her team studied the protein using nuclear magnetic resonance spectroscopy, adding a drug mimetic in order to learn how the structure EmrE was designed and how it functioned as it was transportingâ??moving the drug from the inside of the cell ... Researchers Look at Averting Drug Resistance - Drug Discovery & Development More...	nmrlearner	Online News	0	02-02-2012 09:43 PM
[Question from NMRWiki Q&A forum] software for 1D-2D spectra assignment for small molecules software for 1D-2D spectra assignment for small molecules Please advice good software for 1D and 2D spectra assignment and structure elucidation,for small organic molecules.I'm really tired of doing these assignments on printed-out spectra with color pencils. Check if somebody has answered this question on NMRWiki QA forum	nmrlearner	News from other NMR forums	0	05-23-2011 09:56 PM
Scientists uncover small molecules that may prevent ebola infection : Study - Medical Daily <img alt="" height="1" width="1" /> Scientists uncover small molecules that may prevent ebola infection : Study Medical Daily Exactly how and where these small molecules bind to the virus's protein coat is now being determined through nuclear magnetic resonance spectroscopy, ... Scientists uncover small molecules that may prevent ebola infection : Study - Medical Daily More...	nmrlearner	Online News	0	01-26-2011 04:27 PM
Small molecules may prevent ebola infection - PhysOrg.com <img alt="" height="1" width="1" /> Small molecules may prevent ebola infection PhysOrg.com Exactly how and where these small molecules bind to the virus's protein coat is now being determined through nuclear magnetic resonance spectroscopy, ... and more » Small molecules may prevent ebola infection - PhysOrg.com More...	nmrlearner	Online News	0	01-20-2011 03:28 AM
Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping. Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping. Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping. Chem Biol Drug Des. 2010 Sep 1;76(3):218-33 Authors: Begley DW, Zheng S, Varani G Solution-state nuclear magnetic resonance (NMR) is a versatile tool for the study of binding interactions between small molecules and macromolecular targets. We applied ligand-based NMR techniques to the study of human thymidylate synthase (hTS) using known...	nmrlearner	Journal club	0	01-05-2011 09:51 PM
[NMR paper] Annexin V binding to the outer leaflet of small unilamellar vesicles leads to altered Annexin V binding to the outer leaflet of small unilamellar vesicles leads to altered inner-leaflet properties: 31P- and 1H-NMR studies. Related Articles Annexin V binding to the outer leaflet of small unilamellar vesicles leads to altered inner-leaflet properties: 31P- and 1H-NMR studies. Biochemistry. 1994 Sep 13;33(36):10944-50 Authors: Swairjo MA, Roberts MF, Campos MB, Dedman JR, Seaton BA Calcium-dependent binding to phospholipid membranes is closely associated with annexin functional properties. In these studies, 31P- and 1H-nuclear...	nmrlearner	Journal club	0	08-22-2010 03:29 AM

« Previous Thread | Next Thread »

Thread Tools	Search this Thread
Show Printable Version Email this Page	Search this Thread: Advanced Search
Display Modes	Rate This Thread
Linear Mode Switch to Hybrid Mode Switch to Threaded Mode	Rate This Thread:

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is Off Trackbacks are Off Pingbacks are Off Refbacks are Off