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Targeting systemic lupus erythematosus (SLE) using Withania somnifera derived compounds: A network and molecular
Debashis Barik1,2, Amit Kumar Sarangi1, Kalicharan Mandal2
1ImmGen EvSys Lab., Department of Biotechnology, Berhampur University, Berhampur, India.
Lupus
|November 7, 2025
Summary
This study explored natural compounds for Systemic Lupus Erythematosus (SLE). (+)-Catechin and withanolide K from Withania somnifera show promise as potential treatments due to strong binding with key disease proteins.
Area of Science:
- Computational drug discovery
- Natural product chemistry
- Immunology
Background:
- Systemic lupus erythematosus (SLE) presents limited treatment options with significant side effects.
- Withania somnifera (Ashwagandha) possesses immunomodulatory and anti-inflammatory properties, suggesting therapeutic potential for SLE.
- Phytochemicals from W. somnifera are being investigated as natural candidates for SLE treatment.
Purpose of the Study:
- To computationally evaluate the therapeutic potential of Withania somnifera phytocompounds against Systemic Lupus Erythematosus (SLE).
- To identify drug-like, non-toxic phytocompounds and their molecular targets relevant to SLE pathogenesis.
- To assess the binding affinity and stability of lead phytocompounds with key SLE-associated proteins.
Main Methods:
- *In silico* screening of W. somnifera phytocompounds using databases (IMPPAT, KNApSAcK) and virtual screening tools (SwissADME, MOLSOFT, ProTox 3.0).
- Target gene prediction (SwissTargetPrediction, STITCH) and identification of SLE-associated genes (GeneCards, OMIM).
- Protein-protein interaction network construction, hub gene identification (Cytoscape), molecular docking, and molecular dynamics simulations (MM-GBSA).
Main Results:
- Three phytocompounds (vanillic acid, (+)-catechin, withanolide K) exhibited favorable pharmacokinetic and toxicity profiles.
- Network analysis identified 161 common target genes, with CASP3, HIF1A, IL1B, and IL6 as significant hub proteins.
- (+)-Catechin and withanolide K demonstrated strong binding affinities with IL6 and CASP3, respectively, with stable interactions confirmed by molecular dynamics and MM-GBSA.
Conclusions:
- (+)-Catechin and withanolide K are identified as promising natural compounds for SLE treatment.
- These phytocompounds exhibit significant binding affinity to key SLE-related proteins (IL6, CASP3).
- The findings provide a computational foundation for developing novel, plant-based SLE therapies with potentially fewer side effects.
