Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies.

ABSTRACT: Elevated levels of haptoglobin are commonly observed in conditions characterised by an increased erythrocyte sedimentation rate which are acute-phase reactants. These conditions include infection, trauma, inflammation, hepatitis, amyloidosis, collagen diseases, lymphoma, leukaemia, as well as obstructive and biliary diseases. However, no significant drugs are currently available to manage these conditions, making therapeutic intervention crucial effectively. In this study, we performed an extensive screening of the DrugBank database against the human haptoglobin protein (PDB ID: 4X0L) using High-Throughput Virtual Screening (HTVS), Standard Precision and Extra Precision (XP) docking methods, followed by pose processing with Molecular Mechanics Generalised Born Surface Area (MM/GBSA) calcul

SUBMITTER: Al Khzem AH 

PROVIDER: S-EPMC12213505 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature