The present study explored chemical constituents of Scutellaria edelbergii essential oils (SEEO) for the first time, extracted through hydro-distillation, and screened them against the microbes and free radicals scavenging effect, pain-relieving, and anti-inflammatory potential employing standard techniques. The SEEO ingredients were noticed via Gas Chromatography-Mass-Spectrometry (GC-MS) analysis and presented fifty-two bioactive compounds contributed (89.52%) with dominant volatile constituent; 3-oxomanoyl oxide (10.09%), 24-norursa-3,12-diene (8.05%), and methyl 7-abieten-18-oate (7.02%). The MTT assay via 96 well-plate and agar-well diffusion techniques against various microbes was determined for minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), IC50, and zone of inhibitions (ZOIs). The SEEO indicated considerable antimicrobial significance against tested bacterial strains viz. Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, and Enterococcus faecalis and the fungal strains Fusarium oxysporum and Candida albicans. The free radicals scavenging potential was noticed to be significant in 1,1-Diphenyl-2-picryl-hydrazyl (DPPH) as compared to 2,2'-azino-bis-3-ethylbenzotiazolin-6-sulfonic acid (ABTS) assays with IC50 = 125.0 ± 0.19 µg/mL and IC50 = 153.0 ± 0.31 µg/mL correspondingly; similarly, the antioxidant standard in the DPPH assay was found efficient as compared to ABTS assay. The SEEO also offered an appreciable analgesic significance and presented 54.71% in comparison with standard aspirin, 64.49% reduction in writhes, and an anti-inflammatory potential of 64.13%, as compared to the standard diclofenac sodium inhibition of 71.72%. The SEEO contain bioactive volatile ingredients with antimicrobial, free radical scavenging, pain, and inflammation relieving potentials. Computational analysis validated the anti-inflammatory potential of selected hit "methyl 7-abieten-18-oate" as a COX-2 enzyme inhibitor. Docking results were very good in terms of docked score (-7.8704 kcal/mol) and binding interactions with the functional residues; furthermore, MD simulation for 100 ns has presented a correlation with docking results with minor fluctuations. In silico, ADMET characteristics supported that methyl 7-abieten-18-oate could be recommended for further investigations in clinical tests and could prove its medicinal status as an anti-inflammatory drug.
Keywords: GC-MS analysis; S. edelbergii; essential oils; in vitro and in vivo biological activities.