Molecular docking analysis of phytoconstituents from Nilavaagai Chooranam with histamine H1 receptor

TL;DR

This study uses molecular docking to explore how compounds in a traditional Siddha medicine may interact with histamine receptors, potentially offering natural anti-allergic benefits.

Contribution

The study identifies Gingerenone-A and Embelin from Nilavaagai Chooranam as strong H1 receptor binders, comparable to Cetirizine.

Findings

Gingerenone-A and Embelin showed high binding affinity to the H1 receptor, similar to Cetirizine.

Key interactions with residues Trp428, Tyr431, and Phe432 were observed in the phytochemicals.

The findings suggest potential anti-allergic and anti-inflammatory properties of the formulation.

Abstract

Nilavaagai Chooranam, a polyherbal formulation in Siddha medicine, is traditionally used for treating respiratory and
allergic conditions. Histamine H1 receptors are central to allergic reactions and modulating their activity can help manage conditions
like allergic rhinitis and asthma. The objective of this study is to investigate the potential of bioactive compounds in
Nilavaagai Chooranam to modulate histamine-mediated allergic responses by targeting the histamine H1 receptor. Molecular
docking analysis was conducted to evaluate the binding affinities of key phytochemicals Kaempferol, Gingerenone-A, Piperic acid, Embelin,
Carvone, and β-pinene against the H1 receptor (PDB ID: 3RZE). Cetirizine, a well-known H1 antagonist, was used as a reference
ligand. Significant interactions were observed between the phytochemicals and the H1 receptor. Gingerenone-A and Embelin exhibited the
highest binding affinities, with interactions involving key residues like Trp428, Tyr431, and Phe432. These results were comparable to
those of Cetirizine. Data shows that Nilavaagai Chooranam contains compounds with anti-allergic and anti-inflammatory
potential, supporting its traditional use in treating histamine-mediated conditions. Further in vitro and in vivo studies are needed to
validate these in silico results and explore the formulation's potential as a natural alternative to synthetic antihistamines.