Structural conservation of antibiotic interaction with ribosomes

H Paternoga, C Crowe-McAuliffe, LV Bock… - Nature structural & …, 2023 - nature.com
The ribosome is a major target for clinically used antibiotics, but multidrug resistant
pathogenic bacteria are making our current arsenal of antimicrobials obsolete. Here we …

Artificial intelligence and machine learning for lead-to-candidate decision-making and beyond

D McNair - Annual review of pharmacology and toxicology, 2023 - annualreviews.org
The use of artificial intelligence (AI) and machine learning (ML) in pharmaceutical research
and development has to date focused on research: target identification; docking-, fragment …

Detecting the first hydration shell structure around biomolecules at interfaces

D Konstantinovsky, EA Perets, T Santiago… - ACS Central …, 2022 - ACS Publications
Understanding the role of water in biological processes remains a central challenge in the
life sciences. Water structures in hydration shells of biomolecules are difficult to study in situ …

Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3. 1] aza-amides

JM Kolos, S Pomplun, S Jung, B Rieß, PL Purder… - Chemical …, 2021 - pubs.rsc.org
Methyl groups can have profound effects in drug discovery but the underlying mechanisms
are diverse and incompletely understood. Here we report the stereospecific effect of a …

Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling

O Fleetwood, L Delemotte - Biophysical Journal, 2021 - cell.com
G protein-coupled receptors (GPCRs) shift between inactive non-signalling states and active
signalling states, to which intracellular binding partners can bind. Extracellular binding of …

Alchemical Free Energy Calculations on Membrane-Associated Proteins

M Papadourakis, H Sinenka, P Matricon… - Journal of Chemical …, 2023 - ACS Publications
Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …

Water Networks Repopulate Protein–Ligand Interfaces with Temperature

TR Stachowski, M Vanarotti, J Seetharaman… - Angewandte …, 2022 - Wiley Online Library
High‐resolution crystal structures highlight the importance of water networks in protein–
ligand interactions. However, as these are typically determined at cryogenic temperature …

New paradigms in purinergic receptor ligand discovery

KA Jacobson, B Pradhan, Z Wen, A Pramanik - Neuropharmacology, 2023 - Elsevier
The discovery and clinical implementation of modulators of adenosine, P2Y and P2X
receptors (comprising nineteen subtypes) have progressed dramatically in∼ 50 years since …

[HTML][HTML] Ginger ring compounds as an inhibitor of spike binding protein of alpha, beta, gamma and delta variants of SARS-CoV-2: An in-silico study

TN Hasan, SS Naqvi, MU Rehman, R Ullah, M Ammad… - Narra J, 2023 - ncbi.nlm.nih.gov
The available drugs against coronavirus disease 2019 (COVOD-19), caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), are limited. This study aimed to …

Profound changes in functional structure and dynamics of serum albumin in children with nephrotic syndrome: an exploratory research study

HH Haeri, J Eisermann, H Schimm… - Journal of Medicinal …, 2023 - ACS Publications
Patients with nephrotic syndrome (NS) suffer from urinary loss of albumin. As a cause,
previous studies focused on the glomerular filter rather than analyzing the molecular …