Computational assessment of phytochemicals from Thymus vulgaris as potential anti inflammatory agents for rheumatoid arthritis

Abstract Thymus vulgaris is rich in phytochemicals that have been shown to inhibit inflammatory pathways. The 2AZ5 protein is a crystal structure of the human Tumor Necrosis Factor-alpha (TNF-α), a cytokine that plays a pivotal role in the inflammatory processes associated with rheumatoid arthritis (RA). The inhibition of 2AZ5 is a propitious therapeutic approach against inflammatory diseases. This research aimed at the evaluation of phytochemicals from Thymus vulgaris with a computational approach for plausible 2AZ5 inhibition. 92 phytochemicals of Thymus vulgaris were, in succession, screened with computational softwares: Energy minimization and structural conformation, ADMET profiling, drug-likeness, oral bioavailability, lead-likeness, molecular docking and validation of binding interactions with complex molecular dynamics simulations at 50 nanoseconds time frame. Of the 92 phytochemicals, three of them— Apigetrin, Apigenin and Cirisimatin took the lead in binding affinities with the protein as potential 2AZ5 inhibitor compared with the binding affinities of existing drugs— Leflunomide, Methotrexate and Hydroxylchloroquine. The three phytochemicals are then hereby recommended as drug discovery leads for 2AZ5 inhibition for antiinflamatory inhibition.