ArticleJournal of molecular modeling2026
Nanoinformatics-guided design and molecular dynamic evaluation of folic acid-functionalized fullerene therapies for lupus nephritis in women.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextLupus nephritis (LN) is a severe autoimmune kidney disorder associated with systemic lupus erythematosus and occurs predominantly in women. Monocyte chemoattractant protein-1 (MCP-1/CCL2) plays a critical role in the pathogenesis of LN by promoting monocyte recruitment and sustaining renal inflammation. Targeting MCP-1 therefore represents an important therapeutic strategy for reducing immune-mediated kidney damage. In this study, a nanoinformatics-guided approach was used to design folic acid-functionalized fullerene nanostructures as potential MCP-1 inhibitors. Folic acid was selected as a targeting ligand due to its affinity for folate receptors expressed on activated macrophages, while hydroxylated fullerenes provide a stable nanocarrier capable of strong hydrophobic interactions. Molecular docking revealed that the folic acid-fullerene conjugate showed significantly improved binding affinity toward MCP-1 (docking score - 249) compared with folic acid alone (- 140). Interaction analysis demonstrated that the fullerene core forms strong hydrophobic contacts within the MCP-1 binding cavity, while the folic acid moiety contributes hydrogen bonding and electrostatic interactions that stabilize the complex. Toxicity prediction indicated an overall low toxicity profile, suggesting that folic acid-functionalized fullerenes may serve as promising targeted nanotherapeutic candidates for lupus nephritis. COMPUTATIONAL
methodsThe three-dimensional structure of MCP-1 (PDB ID: 1DOM) was retrieved from the Protein Data Bank and prepared for docking studies. Folic acid was obtained from the PubChem database and converted into three-dimensional format. Toxicity prediction was carried out using the ProTox-3 web server. The fullerene (C
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