Exploring Anti-Inflammatory Potential of Momordica cymbalaria Root Phytochemicals Through In Silico Studies

Medicinal plants represent a rich reservoir of bioactive phytochemicals with significant therapeutic
potential. Momordicacymbalaria (Roxb.) has been traditionally recognized for its anti-inflammatory
and medicinal properties, yet its root-derived metabolites remain underexplored at the molecular level.
In the present study, Phytochemical compounds from the methanolic extracts of the roots obtained from
in vivo grown plants of M. cymbalaria were subjected to in silico analyses to evaluate their drug-like
behavior and therapeutic relevance. Bioactive compounds identified from GC–MS/LC–MS data were
retrieved from public chemical repositories and screened against selected protein targets associated with
inflammation and arthritis. Molecular docking studies were performed to predict the binding affinity
and interaction patterns of the phytoconstituents with key targets, while ADMET and drug-likeness
evaluations were carried out using established computational tools. The results revealed that several
root-derived compounds demonstrated strong binding energies, favourable hydrogen bonding
interactions, and compliance with pharmacokinetic properties, suggesting their potential as lead
molecules for anti-inflammatory or anti-arthritic drug development. This integrated phytochemical and
computational approach highlights the therapeutic promise of M. cymbalaria root metabolites and
provides a scientific basis for future experimental validation and drug discovery efforts.
Keywords: anti-inflammatory, binding affinity, pharmacokinetic properties and lead molecules