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Early Access

Multi target antimicrobial and COX-2 inhibitory ligands from Corallocarpus epigaeus (Rottler) Hook.f.: An integrated phytochemical and computational study

DOI
https://doi.org/10.14719/pst.13744
Submitted
20 January 2026
Published
29-06-2026
Versions

Abstract

The objective of this investigation was to delineate the major metabolites of Corallocarpus epigaeus (Rottler) Hook.f. leaves via gas chromatography-mass spectrometry (GC-MS) profiling and to determine their pharmacological relevance by integrating antioxidant and anti-inflammatory bioassays with protein targeted molecular docking, thereby establishing the plants potential as a source of novel bioactive candidates. Antioxidant properties were measured using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydrogen peroxide (H2O2) scavenging assays. Anti-inflammatory activity was evaluated through membrane stabilisation and albumin denaturation models. Key compounds identified by GC-MS were subjected to molecular docking against the catalytic sites of DNA gyrase, FabI and β-lactamase suggests inhibition of bacterial DNA replication, fatty acid biosynthesis and β-lactam resistance mechanisms, respectively. Additionally, the therapeutic potential of these compounds is predicted by their high affinity to the cyclooxygenase-2 (COX-2) target. Chemical profiling assisted by GCMS, led to the dereplication of 11 metabolites. The extract displayed strong antioxidant evolution (DPPH, H2O2) and showed potent radical-scavenging activity. Furthermore, heat induced membrane stabilisation assay, hypo-tonicity induced assays and egg albumin denaturation method also demonstrated a high percentage of inhibitions, revealing significant anti-inflammatory and membrane-stabilising properties. In silico molecular docking against proteins showed that some metabolites in the extract can bind to the active site of these proteins. Molecular docking analysis revealed the multi-target antimicrobial and anti-inflammatory potential of selected phytocompounds through interactions with key biological targets. Favorable binding within the catalytic sites of DNA gyrase, FabI and β-lactamase suggests inhibition of bacterial DNA replication, fatty acid biosynthesis and  β-lactam resistance mechanisms, respectively. This is the first study to assess the potential of C. epigaeus phytochemicals COX-2 inhibitory ligands through computational study. Collectively, the findings highlight the therapeutic relevance of these phytocompounds as multifunctional bioactive agents. These findings position C. epigaeus as a compelling natural source for novel bioactive leads and justify further in vivo, mechanistic and formulation-based investigations.

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