In-cell structural biology by NMR: the benefits of the atomic scale

FX Theillet - Chemical reviews, 2022 - ACS Publications
In-cell structural biology aims at extracting structural information about proteins or nucleic
acids in their native, cellular environment. This emerging field holds great promise and is …

Radio signals from live cells: the coming of age of in-cell solution NMR

E Luchinat, M Cremonini, L Banci - Chemical reviews, 2022 - ACS Publications
A detailed knowledge of the complex processes that make cells and organisms alive is
fundamental in order to understand diseases and to develop novel drugs and therapeutic …

[HTML][HTML] Affinity measurement of strong ligands with NMR spectroscopy: Limitations and ways to overcome them

C Dalvit, I Gmür, P Rößler, AD Gossert - Progress in Nuclear Magnetic …, 2023 - Elsevier
NMR spectroscopy is currently extensively used in binding assays for hit identification, but its
use in dissociation constant determination is more limited when compared to other …

Computer especially AI-assisted drug virtual screening and design in traditional Chinese medicine

Y Lin, Y Zhang, D Wang, B Yang, YQ Shen - Phytomedicine, 2022 - Elsevier
Abstract Background Traditional Chinese medicine (TCM), as a significant part of the global
pharmaceutical science, the abundant molecular compounds it contains is a valuable …

Direct Expression of Fluorinated Proteins in Human Cells for 19F In-Cell NMR Spectroscopy

LBT Pham, A Costantino, L Barbieri… - Journal of the …, 2023 - ACS Publications
In-cell NMR spectroscopy is a powerful approach to study protein structure and function in
the native cellular environment. It provides precious insights into the folding, maturation …

Atropo/Tropo flexibility: a tool for design and synthesis of self-adaptable inhibitors of carbonic anhydrases and their antiproliferative effect

J Ivanova, A Nocentini, K Tars, J Leita̅ns… - Journal of Medicinal …, 2023 - ACS Publications
Here, we report for the first time a series of sulfonamide derivatives with scaffolds bearing
flexible moieties, namely, rotamers or tropoisomers capable of adapting their geometry in …

In-cell NMR: From target structure and dynamics to drug screening

E Luchinat, L Banci - Current Opinion in Structural Biology, 2022 - Elsevier
The cellular environment can affect the structure and function of pharmacological targets
and the interaction with potential drugs. Such complexity is often overlooked in the first steps …

In-cell NMR: Recent progresses and future challenges

E Luchinat, L Banci - Rendiconti Lincei. Scienze Fisiche e Naturali, 2023 - Springer
In-cell NMR, ie, NMR spectroscopy applied to studying specific macromolecules within living
cells, is becoming the technique of choice for the structural and mechanistic description of …

Investigation of novel alkyl/benzyl (4-sulphamoylphenyl) carbamimidothioates as carbonic anhydrase inhibitors

M Abdoli, A Bonardi, CT Supuran… - Journal of Enzyme …, 2023 - Taylor & Francis
A library of novel alkyl/benzyl (4-sulphamoylphenyl) carbamimidothioates was synthesised
by selective S-alkylation of the easily accessible 4-thioureidobenzenesulphonamide. The …

Ligand-Based Competition Binding by Real-Time 19F NMR in Human Cells

E Luchinat, L Barbieri, B Davis, PA Brough… - Journal of Medicinal …, 2024 - ACS Publications
The development of more effective drugs requires knowledge of their bioavailability and
binding efficacy directly in the native cellular environment. In-cell nuclear magnetic …