Protein kinases: drug targets for immunological disorders

L Castelo-Soccio, H Kim, M Gadina… - Nature Reviews …, 2023 - nature.com
Protein kinases play a major role in cellular activation processes, including signal
transduction by diverse immunoreceptors. Given their roles in cell growth and death and in …

Novel potential janus kinase inhibitors with therapeutic prospects in rheumatoid arthritis addressed by in silico studies

AF Radu, SG Bungau, AP Negru, B Uivaraseanu… - Molecules, 2023 - mdpi.com
Rheumatoid arthritis (RA) is a debilitating autoimmune disorder with an inflammatory
condition targeting the joints that affects millions of patients worldwide. Several unmet needs …

Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations

MF Sk, P Kar - SAR and QSAR in Environmental Research, 2022 - Taylor & Francis
The Janus kinase (JAK) is a master regulator of the JAK/STAT pathway. Dysregulation of this
signalling cascade causes neuroinflammation and autoimmune disorders. Therefore, JAKs …

Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation

MF Sk, S Samanta, S Poddar… - Journal of Computational …, 2024 - Wiley Online Library
At the beginning of the last century, multiple pandemics caused by influenza (flu) viruses
severely impacted public health. Despite the development of vaccinations and antiviral …

CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules

X Yin, X Wang, Y Li, J Wang, Y Wang… - Journal of Chemical …, 2023 - ACS Publications
Target identification and bioactivity prediction are critical steps in the drug discovery
process. Here we introduce CODD-Pred (COmprehensive Drug Design Predictor), an online …

[HTML][HTML] Marine Bioactive Molecules as Inhibitors of the Janus Kinases: A Comparative Molecular Docking and Molecular Dynamics Simulation Approach

EA Ahmed, SA Abdelsalam - Current Issues in Molecular Biology, 2024 - mdpi.com
A treasure trove of naturally occurring biomolecules can be obtained from sea living
organisms to be used as potential antioxidant and anti-inflammatory agents. These bioactive …

Functional loop dynamics and characterization of the inactive state of the NS2B-NS3 dengue protease due to allosteric inhibitor binding

NA Jonniya, P Kar - Journal of Chemical Information and …, 2022 - ACS Publications
Dengue virus, a flavivirus that causes dengue shock syndrome and dengue hemorrhagic
fever, is currently prevalent worldwide. A two-component protease (NS2B-NS3) is essential …

Phosphorylation-induced conformational dynamics and inhibition of Janus Kinase 1 by suppressors of cytokine signaling 1

MF Sk, NA Jonniya, R Roy, P Kar - The Journal of Physical …, 2022 - ACS Publications
The dysfunction of the JAK/STAT (Janus kinase/signal transducers and activators of
transcription) pathway results in several pathophysiological conditions, including …

[HTML][HTML] Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular …

N Rana, P Solanki, R Mehra, A Manhas - Chemical Physics Impact, 2025 - Elsevier
A computational structure-based drug design approach was employed to identify inhibitors
targeting the active site of the MTHFD2 enzyme. From a virtual screening of 2, 36,561 …

Flavipin from fungi as a potential inhibitor of rheumatoid arthritis signaling molecules

EA Ahmed, AM Alzahrani, SA Abdelsalam… - …, 2024 - Springer
Flavipin, a fungal lower molecular weight biomolecule (MW 196.16 g/mol), has not been yet
extensively studied for beneficial preclinical and clinical applications. In recent years …