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Chemoproteomics identifies state-dependent and proteoform-selective caspase-2 inhibitors
Caspases are a highly conserved family of cysteine-aspartyl proteases known for their
essential roles in regulating apoptosis, inflammation, cell differentiation, and proliferation …
essential roles in regulating apoptosis, inflammation, cell differentiation, and proliferation …
Frontiers and challenges of computing ncRNAs biogenesis, function and modulation
Non-coding RNAs (ncRNAs), generated from nonprotein coding DNA sequences, constitute
98–99% of the human genome. Non-coding RNAs encompass diverse functional classes …
98–99% of the human genome. Non-coding RNAs encompass diverse functional classes …
Machine learning prediction of allosteric drug activity from molecular dynamics
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 …
context, it is common practice to use high-throughput screening for the discovery of non …
Chemoproteogenomic stratification of the missense variant cysteinome
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 …
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
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 …
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 …
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 …
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
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 …
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 …
intracellular neuronal tangles are a hallmark of a range of progressive neurodegenerative …
Biophysical and biochemical properties of PHGDH revealed by studies on PHGDH inhibitors
The rate-limiting serine biogenesis enzyme PHGDH is overexpressed in cancers. Both
serine withdrawal and genetic/pharmacological inhibition of PHGDH have demonstrated …
serine withdrawal and genetic/pharmacological inhibition of PHGDH have demonstrated …