Untargeted metabolomics unravel the pharmaceutical potential of callus culture of Commiphora wightii

The pharmaceutical potential and bioactive properties of Commiphora wightii (Arnott) Bhandari callus culture and leaf extract were explored by GC-MS based untargeted metabolomics. The leaf-derived callus culture was established on Gamborg B5 medium containing 2, 4-Dichlorophenoxyacetic acid (1.5 mg/L), along with 30 g/L sucrose and 8 g/L agar. A total of 55 metabolites were identified in different callus extract including pharmaceutically important phenylpropanes (1,3-ditert-butylbenzene, 2,4-ditert-butylphenol (DTBP)), diterpenoids (2,6,10,14-tetramethylheptadecane) and sesquiterpenoids (3,7,11-trimethyldodecan-1-ol, 2,6,10,15-tetramethylheptadecane). Fold change analysis (FC ≥ 5), Volcano plot analysis, and PLS-DA (VIP ≥ 1) revealed that 1-(4-bromobutyl) piperidin-2-one (PNBB) and DTBP were significantly up-regulated in callus as compared with a leaf. The callus has 2-fold higher concentration of Total phenolic content (TPC) (115.30 ± 4.7 µg/mg DW) and Total flavonoid content (TFC) (178.25 ± 10.9 µg/mg DW) as compared with a leaf (p ≤ 0.05). The callus extract exhibited strong DPPH scavenging activity (IC50: 0.11 mg/mL, EC50: 1.49 mg/mL, ARP: 67.11) in comparison to leaf extract (p ≤ 0.05). Molecular docking and molecular dynamic simulation analysis revealed that PNBB ligand has the highest binding affinity with the ERα receptor. The metabolites identified in different callus extracts have diverse pharmacological activities including antimicrobial, anti-inflammatory, anticancer, and antiviral activity. Overall, the results suggest that callus cultures of C. wightii can be used as an attractive alternative source of biologically active metabolites with potential implications in pharmaceutical industries.