Investigating Natural Product Inhibitors of IKKα: Insights from Integrative In Silico and Experimental Validation.

ABSTRACT: Nuclear factor-κB (NF-κB) signaling plays a pivotal role in regulating immune responses and is strongly implicated in cancer progression and inflammation-related diseases. The inhibitory κB kinases (IKKs), particularly IKKα, are central to modulating NF-κB activity, with distinct roles in the canonical and non-canonical signaling pathways. This study investigates the potential of selectively targeting IKKα to develop novel therapeutic strategies. A receptor-ligand interaction pharmacophore model was generated based on the co-crystallized structure of IKKα, incorporating six key features, two hydrogen bond acceptors, two hydrogen bond donors, one hydrophobic region, and one hydrophobic aromatic region. This model was used to virtually screen a diverse natural compound library of 5540 molecu

SUBMITTER: Yasir M 

PROVIDER: S-EPMC12073143 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature