In silico evaluation of black seed oil from Nigella sativa as a therapeutic agent for rheumatoid arthritis: Molecular docking and structural analysis

Abstract

Rheumatoid arthritis (RA) is a chronic autoimmune disorder that causes joint pain and inflammation. Despite the availability of various treatments, their side effects often limit their long-term effectiveness, leading to increased interest in natural compounds with fewer adverse effects. Nigella sativa (black cumin), known for its diverse pharmacological properties, including anti-inflammatory effects, has gained attention as a potential treatment for RA. However, the specific pharmacological actions of black cumin seed oil in treating arthritis are not well-established. In this context, the current study aimed to evaluate the therapeutic potential of black seed oil by various computational studies like ADMET prediction, network pharmacology, molecular docking, and molecular dynamics simulations. Based on the network pharmacology results, the identified top 2 targets (IL6 and STAT3) are further screened for molecular docking studies with PDB IDs 1alu and 6NJS, respectively. The docking results revealed that eicosadienoic acid exhibited stronger binding activity than the standard methotrexate against the protein ID 1ALU and 6NJS, with docking scores of -7.82 and -8.66 kcal/mol, respectively. Molecular dynamics simulations showed that the eicosadienoic acid IL6 complex remained stable between 40 and 85 nanoseconds. These findings revealed that eicosadienoic acid is a promising therapeutic agent for targeting RA.