Molecular dynamics simulations reveal phosphorylation-induced conformational dynamics of the fibroblast growth factor receptor 1 kinase

S Mahapatra, NA Jonniya, S Koirala… - Journal of Biomolecular …, 2024 - Taylor & Francis
Abstract The Fibroblast Growth Factor Receptor1 (FGFR1) kinase wields exquisite control on
cell fate, proliferation, differentiation, and homeostasis. An imbalance of FGFR1 signaling …

Development of chalcone-like derivatives and their biological and mechanistic investigations as novel influenza nuclear export inhibitors

C Liu, Y Zhang, P Li, H Jia, H Ju, J Zhang… - European Journal of …, 2023 - Elsevier
Concerning the emergence of resistance to current anti-influenza drugs, our previous
phenotypic-based screening study identified the compound A9 as a promising lead …

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 …

Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics Simulations

S Samanta, MF Sk, S Koirala, P Kar - The Journal of Physical …, 2024 - ACS Publications
The spleen tyrosine kinase (Syk) is a key regulator in immune cell signaling and is linked to
various mechanisms in cancer and neurodegenerative diseases. Although most …

Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey

MF Sk, S Samanta, S Poddar, P Kar - Journal of Computer-Aided …, 2024 - Springer
The Janus kinases (JAK) are crucial targets in drug development for several diseases.
However, accounting for the impact of possible structural rearrangements on the binding of …