Leucas aspera: A computational approach to manage co-occurring Autoimmune diseases

Autoimmune diseases such as Rheumatoid Arthritis (RA), Systemic Lupus Erythematosus (SLE), Psoriasis (PS), Multiple Sclerosis (MS), and Sjogren's Syndrome (SS) occur when the immune system inflicts damage to the body in response to a trigger. Although each disease affects different areas of the human anatomy, they share common communities in their inflammatory and immunological pathways, with the involvement of proteins such as mitogen-activated protein kinase 1 (MAPK1), RAC-alpha serine/threonine-protein kinase (AKT1), and epidermal growth factor receptor (EGFR). The current use of anti-inflammatory and immunomodulatory treatments is associated with significant side effects. Thus, the growing interest in traditional medicine and ethnobiology has directed our attention to Leucas aspera, which is utilized in Ayurvedic and Chinese medicinal formulations for treating arthritis and psoriasis, suggesting the presence of bioactive phytochemicals capable of targeting critical pathways to mitigate their effects. This study conducted an in-depth analysis of bioactive phytocompounds from Leucas aspera and performed molecular docking, testing 71 plant-derived compounds against over 350 autoimmune-related gene targets found in selective autoimmune diseases. The most promising compounds were filtered and further examined for their interactions with major hub targets from network analysis by performing molecular dynamics simulations, underscoring their potential as attractive candidates. This study’s results provide a novel perspective on Leucas aspera in improving treatment protocols for various autoimmune diseases, minimizing adverse effects while increasing efficacy.