Investigating the Potential of Sivanarvembu Kuzhi Thailam, A Classical Siddha Formulation Against Psoriasis: GC-MS Analysis and Molecular Docking Studies

Psoriasis is a chronic, immune-mediated skin disorder characterized by the hyperproliferation of keratinocytes, red scaly plaques, and systemic comorbidities. Its pathogenesis is driven by inflammatory mediators such as TNF-α, IL-6, IL-17, IL-23, COX 2, and iNOS. Sivanarvembu Kuzhi Thailam (SVK), a traditional Siddha polyherbal oil formulation, is widely used to manage chronic dermatoses, including psoriasis, though its molecular mechanism of action remains unexplored. In this study, GC-MS was employed to profile the secondary metabolites in SVK using an Agilent 8890/5977 system, and compounds exceeding 5% relative peak area were identified using the NIST library and PubChem. Four inflammatory targets—COX 2 (5IKR), iNOS (3E7G), TNF-α (2AZ5), and IL-6 (1ALU)—were selected for molecular docking studies and prepared using Schrödinger’s Protein Preparation Wizard. Ligands were optimized using LigPrep, and docking simulations were performed with GLIDE XP. Active site predictions were defined using CASTp. GC-MS analysis revealed seven major phytoconstituents, with bicyclo[2.2.1]heptan-2-one,1,7,7-trimethyl (57.3%) and hexadecanoic acid methyl ester (22.0%) as the predominant components. 5,8-Dihydroxy-4a-methyl 4,4a,4b,5,6,7,8,8a,9,10-decahydro-2 demonstrated strong binding affinities for COX-2 (−7.732 kcal/mol) and iNOS (−6.50 kcal/mol), forming stabilizing hydrogen bonds and hydrophobic interactions. ADMET predictions confirmed favorable drug-likeness, high oral absorption (>90%), and minimal predicted toxicity, with no hepatotoxic, mutagenic, or immunotoxic effects. This study provides the first scientific evidence supporting SVK as a potential anti-psoriatic formulation. GC-MS and docking studies confirmed SVK’s bioactives with strong COX-2 and iNOS affinity, while ADMET and toxicity analyses supported their safety and drug-likeness, warranting further studies to validate its anti-psoriatic potential.