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[NMR paper] HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR.
Oct 30, 2020 - 11:08 PM - by nmrlearner
nmrlearner's Avatar HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR.

Related Articles HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR.

J Enzyme Inhib Med Chem. 2021 Dec;36(1):1-14

Authors: Ferrari F, Bissaro M, Fabbian S, De Almeida Roger J, Mammi S, Moro S, Bellanda M, Sturlese M

Abstract
Fragment-based lead discovery (FBLD) is one of the most efficient methods to develop new drugs. We present here a new computational protocol called High-Throughput Supervised Molecular Dynamics (HT-SuMD), which makes it possible to automatically screen up to thousands of fragments, representing therefore a new valuable resource to prioritise fragments in FBLD campaigns. The protocol was applied to Bcl-XL, an oncological protein target involved in the regulation of apoptosis through protein-protein interactions. Initially, HT-SuMD performances were validated against a robust NMR-based screening, using the same set of 100 fragments. These independent results showed a remarkable agreement between the two methods. Then, a virtual... [Read More]
0 Replies | 1 Views
[NMR paper] The anti-neuroinflammatory effects of Clinacanthus nutans leaf extract on metabolism elucidated through 1H NMR in correlation with cytokines microarray.
Oct 30, 2020 - 11:08 PM - by nmrlearner
nmrlearner's Avatar The anti-neuroinflammatory effects of Clinacanthus nutans leaf extract on metabolism elucidated through 1H NMR in correlation with cytokines microarray.

Related Articles The anti-neuroinflammatory effects of Clinacanthus nutans leaf extract on metabolism elucidated through 1H NMR in correlation with cytokines microarray.

PLoS One. 2020;15(9):e0238503

Authors: Ahmad Azam A, Ismail IS, Kumari Y, Shaikh MF, Abas F, Shaari K

Abstract
Clinacanthus nutans (CN) (Acanthaceae) is well-known for its anti-inflammatory properties among Asian communities; however, there are currently no data specifically focused on the anti-inflammatory effects of CN on the brain tissue. Neuroinflammation is a common consequence of toxin intrusion to any part of the central nervous system (CNS). As an innate immune response, the CNS may react through both... [Read More]
0 Replies | 1 Views
Protein Crystallography Market Size 2020 By Product Types, End-Users, Regional Outlook, Growth, Trends And Forecast To 2027 | Market Research Intellect - PRnews Leader
Oct 29, 2020 - 10:21 AM - by nmrlearner
nmrlearner's Avatar Protein Crystallography Market Size 2020 By Product Types, End-Users, Regional Outlook, Growth, Trends And Forecast To 2027 | Market Research Intellect - PRnews Leader

Protein Crystallography Market Size 2020 By Product Types, End-Users, Regional Outlook, Growth, Trends And Forecast To 2027 | Market Research Intellect PRnews Leader Read here
0 Replies | 3 Views
GEA explores potential of insect protein for animal feed - New Food
Oct 29, 2020 - 10:21 AM - by nmrlearner
nmrlearner's Avatar GEA explores potential of insect protein for animal feed - New Food

GEA explores potential of insect protein for animal feed New Food Read here
0 Replies | 4 Views
[NMR paper] Observation of nucleic acids inside living human cells by in-cell NMR spectroscopy.
Oct 29, 2020 - 10:21 AM - by nmrlearner
nmrlearner's Avatar Observation of nucleic acids inside living human cells by in-cell NMR spectroscopy.

Observation of nucleic acids inside living human cells by in-cell NMR spectroscopy.

Biophys Physicobiol. 2020;17:36-41

Authors: Yamaoki Y, Nagata T, Sakamoto T, Katahira M

Abstract
The intracellular environment is highly crowded with biomacromolecules such as proteins and nucleic acids. Under such conditions, the structural and biophysical features of nucleic acids have been thought to be different from those in vitro. To obtain high-resolution structural information on nucleic acids in living cells, the in-cell NMR method is a unique tool. Following the first in-cell NMR measurement of nucleic acids in 2009, several interesting insights were obtained using Xenopus laevis oocytes. However, the in-cell NMR spectrum of nucleic acids in living human cells was not reported until two years ago due to the technical challenges of delivering exogenous nucleic acids. We reported the first in-cell NMR spectra of nucleic acids in living human cells in 2018, where we applied a pore-forming toxic protein, streptolysin O. The in-cell NMR measurements demonstrated that the hairpin structures of nucleic acids can be detected in living human cells. In this review article, we summarize our recent work and discuss the future prospects of the in-cell NMR technique for nucleic acids.


PMID: 33110737 [PubMed]



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0 Replies | 6 Views
[NMR paper] An NMR-based approach reveals the core structure of the functional domain of SINEUP lncRNAs.
Oct 29, 2020 - 10:21 AM - by nmrlearner
nmrlearner's Avatar An NMR-based approach reveals the core structure of the functional domain of SINEUP lncRNAs.

Related Articles An NMR-based approach reveals the core structure of the functional domain of SINEUP lncRNAs.

Nucleic Acids Res. 2020 09 18;48(16):9346-9360

Authors: Ohyama T, Takahashi H, Sharma H, Yamazaki T, Gustincich S, Ishii Y, Carninci P

Abstract
Long non-coding RNAs (lncRNAs) are attracting widespread attention for their emerging regulatory, transcriptional, epigenetic, structural and various other functions. Comprehensive transcriptome analysis has revealed that retrotransposon elements (REs) are transcribed and enriched in lncRNA sequences. However, the functions of lncRNAs... [Read More]
0 Replies | 6 Views
[NMR paper] NMR-based newborn urine screening for optimized detection of inherited errors of metabolism.
Oct 29, 2020 - 10:21 AM - by nmrlearner
nmrlearner's Avatar NMR-based newborn urine screening for optimized detection of inherited errors of metabolism.

Related Articles NMR-based newborn urine screening for optimized detection of inherited errors of metabolism.

Sci Rep. 2019 09 10;9(1):13067

Authors: Embade N, Cannet C, Diercks T, Gil-Redondo R, Bruzzone C, Ansó S, Echevarría LR, Ayucar MMM, Collazos L, Lodoso B, Guerra E, Elorriaga IA, Kortajarena MÁ, Legorburu AP, Fang F, Astigarraga I,... [Read More]
0 Replies | 6 Views
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