Chemo Profiling and In Vitro and In Silico Exploration of Essential Oils From Stem and Leaves of Boswellia sacra Fluck

ABSTRACT In the current findings, the essential oils (EOs) from Boswellia sacra ( Burseraceae ) plant's stem (BSS) and leaves (BSL) are analyzed via gas chromatography–mass spectrometry (GC–MS) for the first time, and their multiple biological properties were evaluated. Fifty‐four (54) compounds were identified in both parts, containing 93.24% of the stem (BSS) and 97.76% of the leaf (BSL) oils. The highest amount of t‐muurolol was found in leaf oil (17.41 ± 1.58%), while t‐cadinol was the second abundant compound found in leaves (12.96 ± 1.02%). Significant potential was shown by leaves’ oil having IC 50 of 88.7 ± 0.36 µg/mL than stem (IC 50 = 92.2 ± 0.48) against breast cancer (MDA‐MB‐231) cells. Significant antidiabetic potential was observed by stem's EO (IC 50 = 1.54 ± 0.10 µg/mL), followed by leaves (IC 50 = 2.06 ± 0.13 µg/mL), while the stem (IC 50 = 77.08 ± 1.15 µg/mL) exhibited higher human carbonic anhydrase‐II (CA‐II) inhibitory activity than leaves (99.93 ± 1.36). Furthermore, the stem oil showed significant antimicrobial activity against Staphylococcus aureus and Candida krusei with minimum inhibitory concentration (MIC) values of 4.168 ± 0.24 mg/mL and 16.675 ± 0.46 mg/mL, respectively. Furthermore, the binding modes of common compounds found in the stem and leaf oils were forecasted at the molecular level by docking them into the binding site of α‐glucosidase and CA‐II anhydrase, which correlates with the in vitro results. The predicted physicochemical profiling of the scaffolds further reflects their acceptable properties, which depict their ability to become drug‐like candidates.