Chemoproteomics identifies state-dependent and proteoform-selective caspase-2 inhibitors

JO Castellón, S Ofori, NR Burton, AR Julio… - Journal of the …, 2024 - ACS Publications
Caspases are a highly conserved family of cysteine-aspartyl proteases known for their
essential roles in regulating apoptosis, inflammation, cell differentiation, and proliferation …

Frontiers and challenges of computing ncRNAs biogenesis, function and modulation

S Rinaldi, E Moroni, R Rozza… - Journal of Chemical …, 2024 - ACS Publications
Non-coding RNAs (ncRNAs), generated from nonprotein coding DNA sequences, constitute
98–99% of the human genome. Non-coding RNAs encompass diverse functional classes …

Machine learning prediction of allosteric drug activity from molecular dynamics

F Marchetti, E Moroni, A Pandini… - The journal of physical …, 2021 - ACS Publications
Allosteric drugs have been attracting increasing interest over the past few years. In this
context, it is common practice to use high-throughput screening for the discovery of non …

Chemoproteogenomic stratification of the missense variant cysteinome

H Desai, KH Andrews, KV Bergersen, S Ofori… - Nature …, 2024 - nature.com
Cancer genomes are rife with genetic variants; one key outcome of this variation is
widespread gain-of-cysteine mutations. These acquired cysteines can be both driver …

New perspectives in cancer drug development: computational advances with an eye to design

M Castelli, SA Serapian, F Marchetti, A Triveri… - RSC Medicinal …, 2021 - pubs.rsc.org
Computational chemistry has come of age in drug discovery. Indeed, most pharmaceutical
development programs rely on computer-based data and results at some point. Herein, we …

A Repurposed Drug Interferes with Nucleic Acid to Inhibit the Dual Activities of Coronavirus Nsp13

N Soper, I Yardumian, E Chen, C Yang… - ACS Chemical …, 2024 - ACS Publications
The recent pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-
CoV-2) highlighted a critical need to discover more effective antivirals. While therapeutics for …

Using a Function-First “Scout Fragment”-Based Approach to Develop Allosteric Covalent Inhibitors of Conformationally Dynamic Helicase Mechanoenzymes

JR Ramsey, PMM Shelton, TK Heiss… - Journal of the …, 2023 - ACS Publications
Helicases, classified into six superfamilies, are mechanoenzymes that utilize energy derived
from ATP hydrolysis to remodel DNA and RNA substrates. These enzymes have key roles in …

An allosteric inhibitor of bacterial Hsp70 chaperone potentiates antibiotics and mitigates resistance

J Hosfelt, A Richards, M Zheng, C Adura, B Nelson… - Cell chemical …, 2022 - cell.com
DnaK is the bacterial homolog of Hsp70, an ATP-dependent chaperone that helps cofactor
proteins to catalyze nascent protein folding and salvage misfolded proteins. In the pathogen …

Benzothiazole substitution analogs of Rhodacyanine Hsp70 inhibitors modulate tau accumulation

SE Hill, D Beaulieu-Abdelahad, A Lemus… - ACS chemical …, 2023 - ACS Publications
The accumulation and aggregation of the microtubule-associated protein tau (tau) into
intracellular neuronal tangles are a hallmark of a range of progressive neurodegenerative …

Biophysical and biochemical properties of PHGDH revealed by studies on PHGDH inhibitors

Y Tan, X Zhou, Y Gong, K Gou, Y Luo, D Jia… - Cellular and Molecular …, 2022 - Springer
The rate-limiting serine biogenesis enzyme PHGDH is overexpressed in cancers. Both
serine withdrawal and genetic/pharmacological inhibition of PHGDH have demonstrated …