Recent advances in the development of RIPK2 modulators for the treatment of inflammatory diseases
AT Pham, AF Ghilardi, L Sun - Frontiers in Pharmacology, 2023 - frontiersin.org
Receptor-interacting serine/threonine kinase 2 (RIPK2) is a vital immunomodulator that
plays critical roles in nucleotide-binding oligomerization domain 1 (NOD1), NOD2, and Toll …
plays critical roles in nucleotide-binding oligomerization domain 1 (NOD1), NOD2, and Toll …
Protein sequence‐to‐structure learning: Is this the end (‐to‐end revolution)?
The potential of deep learning has been recognized in the protein structure prediction
community for some time, and became indisputable after CASP13. In CASP14, deep …
community for some time, and became indisputable after CASP13. In CASP14, deep …
Molecular Dynamics and Machine Learning Give Insights on the Flexibility–Activity Relationships in Tyrosine Kinome
Tyrosine kinases are a subfamily of kinases with critical roles in cellular machinery.
Dysregulation of their active or inactive forms is associated with diseases like cancer. This …
Dysregulation of their active or inactive forms is associated with diseases like cancer. This …
Structural analysis of receptor-like kinase SOBIR1 reveals mechanisms that regulate its phosphorylation-dependent activation
X Wei, Y Wang, S Zhang, T Gu, G Steinmetz, H Yu… - Plant …, 2022 - cell.com
Plant leucine-rich repeat (LRR) receptor-like kinases (RLKs) and LRR receptor-like proteins
(RLPs) comprise a large family of cell surface receptors that play critical roles in signal …
(RLPs) comprise a large family of cell surface receptors that play critical roles in signal …
Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics …
H Nagarajan, A Samdani, V Umashankar… - Journal of Computer …, 2022 - Springer
LIMK2 inhibitors are one of the potential therapeutic modalities for treating various diseases.
In the current scenario, there is a paucity of effective LIMK inhibitors that are highly specific …
In the current scenario, there is a paucity of effective LIMK inhibitors that are highly specific …
[HTML][HTML] Molecular dynamics simulations of the conformational plasticity in the active pocket of salt-inducible kinase 2 (sik2) multi-state binding with bosutinib
M Shi, L Wang, K Liu, Y Chen, M Hu, L Yang… - Computational and …, 2022 - Elsevier
The kinase domain is highly conserved among protein kinases' in terms of both sequence
and structure. Conformational rearrangements of the kinase domain are affected by the …
and structure. Conformational rearrangements of the kinase domain are affected by the …
Efficient Interrogation of the kinetic barriers demarcating catalytic states of a tyrosine kinase with optimal physical descriptors and mixture models
P Dutta, N Sengupta - ChemPhysChem, 2023 - Wiley Online Library
Computer simulations are increasingly used to access thermo‐kinetic information underlying
structural transformation of protein kinases. Such information are necessary to probe their …
structural transformation of protein kinases. Such information are necessary to probe their …
Hydrazide-hydrazones as Small Molecule Tropomyosin Receptor Kina se A (TRKA) Inhibitors: Synthesis, Anticancer Activities, In silico ADME and Molecular Docking …
MS Alam, DU Lee - Medicinal Chemistry, 2023 - ingentaconnect.com
Aim: The aim of the study was to search for new anticancer agents as TRKA inhibitors.
Background: A series of new salicylic acid hydrazide hydrazones were synthesized and …
Background: A series of new salicylic acid hydrazide hydrazones were synthesized and …
Computational studies of anaplastic lymphoma kinase mutations reveal common mechanisms of oncogenic activation
Kinases play important roles in diverse cellular processes, including signaling,
differentiation, proliferation, and metabolism. They are frequently mutated in cancer and are …
differentiation, proliferation, and metabolism. They are frequently mutated in cancer and are …
Modeling of Protein Complexes
L Scietti, F Forneris - Homology Modeling: Methods and Protocols, 2023 - Springer
The recent advances in structural biology, combined with continuously increasing
computational capabilities and development of advanced softwares, have drastically …
computational capabilities and development of advanced softwares, have drastically …