Identification of Marine Compounds Inhibiting NF-κBInducing Kinase Through Molecular Docking and Molecular Dynamics Simulations.

ABSTRACT: NF-κB-inducing kinase (NIK) plays a pivotal role in regulating both the canonical and non-canonical NF-κB signaling pathways, driving the expression of proteins involved in inflammation, immune responses, and cell survival. Overactivation of NIK is linked to various pathological conditions, including chronic inflammation, autoimmune diseases, metabolic disorders, and cancer progression. As such, NIK represents a compelling target for therapeutic intervention in these diseases. In this study, we explored the inhibitory potential of marine-derived compounds against NIK using integrated computational techniques, including molecular docking, molecular dynamics (MD) simulations, and free energy calculations. By screening a library of bioactive marine compounds, we identified several promising c

SUBMITTER: Yasir M 

PROVIDER: S-EPMC11673129 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature