Computational Repurposing of Certain Monoclonal Antibodies for the Treatment of Systemic Lupus Erythematosus

Abstract

Objective: More than 3 million individuals globally suffer from systemic lupus erythematosus (SLE) with no radical therapy for such a multi-organ disease. The present in silico study explores the virtual repurposing of certain monoclonal antibodies (mAb) against the emerging target toll-like receptor 7 (TLR-7). Materials and Methods: The 3D structure of TLR-7 and the shortlisted mAb were retrieved from Alphafold and Thera-SabDab datasets, which were then subjected to docking by pyDockWEB and HDOCK webservers. Molecular dynamics (MD) simulations and MM/GBSA were also predicted for the best docked complex. Results: Bevacizumab was the best potential antagonist mAb of human TLR-7 in terms of protein docking. MD simulations unveiled the stability and the flexibility of the docked complex and MM/GBSA predicted the hotspot residues of the TLR-7-Bevacizumab. Conclusion: Bevacizumab can be deemed as potential repurposed mAb for treating SLE in silico , which needs experimental validation.