Molecular docking analysis of IL-6 and TNF-alpha with phytochemicals from Nilavaagai Kiyazham (decoction) used in Siddha medicine

TL;DR

This study investigates how compounds from a traditional Siddha medicine may inhibit inflammation in osteoarthritis by binding to key proteins.

Contribution

The study identifies phytochemicals in Nilavaagai Kiyazham that show strong binding to IL-6 and TNF-alpha, supporting its anti-inflammatory use.

Findings

Tinosporide, α-tocopherol, and Apigenin showed high binding affinities with IL-6 and TNF-alpha.

The compounds formed multiple key interactions at active sites of the proteins.

The findings support the traditional use of Nilavaagai Kiyazham for inflammatory conditions like osteoarthritis.

Abstract

Osteoarthritis (OA) is a degenerative musculoskeletal disorder marked by progressive cartilage degradation, synovial inflammation and
subchondral bone remodeling, driven by pro-inflammatory mediators such as interleukin-6 (IL-6) and tumor necrosis factor-alpha
(TNF-α). While non-steroidal anti-inflammatory drugs (NSAIDs) remain the standard treatment, their long-term use is constrained by
adverse effects, necessitating safer, multi-targeted therapeutic alternatives. Nilavaagai Kiyazham (decoction), a
classical Siddha polyherbal formulation composed of 26 botanicals, has been traditionally indicated for Vadha (gas related) disorders,
aligning with osteoarthritic symptomatology. Therefore, it is of interest to assess the binding efficacy of selected phytoconstituents
such as Tinosporide, α-tocopherol and Apigenin with IL-6 and TNF-α. The
compounds demonstrated high binding affinities with multiple key interactions at active sites, indicating their potential to inhibit
inflammatory signaling pathways implicated in OA pathogenesis. Thus, data substantiate the anti-inflammatory claims of Nilavaagai
Kiyazham and support its integration as a complementary therapeutic modality in OA management, warranting further pharmacodynamics
and clinical evaluation.