Molecular level investigation for identifying potential inhibitors against thymidylate kinase of monkeypox through in silico approaches

S Koirala, S Samanta, S Mahapatra… - Journal of …, 2024 - Taylor & Francis
The need for more advanced and effective monkeypox (Mpox) treatments has become
evident with numerous Mpox virus (MPXV) outbreaks. Over the years, interest has increased …

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 …

Computational Biophysical Characterization of the Effect of Gatekeeper Mutations on the Binding of Ponatinib to the FGFR Kinase

S Mahapatra, P Kar - Archives of Biochemistry and Biophysics, 2024 - Elsevier
Abstract Fibroblast Growth Factor Receptor (FGFR) is connected to numerous downstream
signalling cascades regulating cellular behavior. Any dysregulation leads to a plethora of …

Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations

S Koirala, S Samanta, P Kar - SAR and QSAR in Environmental …, 2024 - Taylor & Francis
Neurodegenerative diseases lead to a gradual decline in cognitive and motor functions due
to the progressive loss of neurons in the central nervous system. The role of dual leucine …

Gut dysbiosis and neurological modalities: An engineering approach via proteomic analysis of gut-brain axis.

M Kandpal, N Varshney, KS Rawal… - Advances in Protein …, 2024 - europepmc.org
The human gut microbiota is a complex and dynamic community of microorganisms, that
influence metabolic, neurodevelopmental, and immune pathways. Microbial dysbiosis …