Molecular docking investigation of phytotherapeutics retrieved from Siddha formulation Swasa Kudori Mathirai against inflammatory cytokines

Abstract

Introduction: Artificial intelligence goes hand in hand with computational screening in identifying the hit molecule from a repository comprised of thousands of candidates. By considering the adverse event with the conventional therapy, exploration of research on viable leads from alternate traditional medicines grabs the attention in recent time. Since several years, leads of herbal origin are known for their safety and efficacy with pronounced pharmacological action revealed by core functional groups. Siddha system of medicine gains paramount importance due to its unleashing traditional heritage of service to mankind since several centuries. Methods: Swasa Kudori Mathirai (SKM) is an herbal preparation mentioned in the Siddha literature for the management of inflammatory disorders. Hence, the present study aimed at investigating the anti-inflammatory potential of the phytochemicals retrieved from the formulation SKM against the inflammatory cytokine such as tumor necrosis factor-alpha (TNF-α) and interleukin 6 (IL-6) using AutoDock virtual screening tool. Results: Based on the results of the computational analysis, it was concluded that the bioactive compounds such as piperine, amyrin, beta-sitosterol, piperic acid, piperlonguminine, and calotropin present in the siddha formulation SKM reveals significant binding affinity against the target proteins (IL-6 and TNF-α) by interacting with active amino acid present on the active site of the receptor, whereby it was concluded that these compounds may exerts promising anti-inflammatory and immuno-modulatory properties. Conclusion: Further in vivo and clinical studies need to be carried out prior to the clinical recommendation of the formulation to the said indications.

Keywords

• anti-inflammatory
• autodock
• inflammatory cytokine interleukin 6
• siddha system
• swasa kudori mathirai
• tumor necrosis factor-alpha