Chemical Constituents, Antioxidant, and Enzyme Inhibitory Activities Supported by In-Silico Study of n-Hexane Extract and Essential Oil of Guava Leaves

Psidium guajava (Guava tree) is one of the most widely known species in the family Myrtaceae. The Guava tree has been reported for its potential antioxidant, anti-inflammatory, antimicrobial, and cytotoxic activities. In the current study, the chemical compositions of the n-hexane extract and the essential oil of P. guajava were investigated using the GC/MS analysis, along with an evaluation of their antioxidant potential, and an investigation into the enzyme inhibition of acetylcholinesterase (AChE), butyrylcholinesterase (BchE), tyrosinase, α-amylase, and α-glucosidase. Moreover, molecular docking of the major identified active sites of the target enzymes were investigated. The chemical characterization of the n-hexane extract and essential oil revealed that squalene (9.76%), α-tocopherol (8.53%), and γ-sitosterol (3.90%) are the major compounds in the n-hexane extract. In contrast, the major constituents of the essential oil are D-limonene (36.68%) and viridiflorol (9.68%). The n-hexane extract showed more antioxidant potential in the cupric reducing antioxidant capacity (CUPRAC), the ferric reducing power (FRAP), and the metal chelating ability (MCA) assays, equivalent to 70.80 ± 1.46 mg TE/g, 26.01 ± 0.97 mg TE/g, and 24.83 ± 0.35 mg EDTAE/g, respectively. In the phosphomolybdenum (PM) assay, the essential oil showed more antioxidant activity equivalent to 2.58 ± 0.14 mmol TE/g. The essential oil demonstrated a potent BChE and tyrosinase inhibitory ability at 6.85 ± 0.03 mg GALAE/g and 61.70 ± 3.21 mg KAE/g, respectively. The α-amylase, and α-glucosidase inhibitory activity of the n-hexane extract and the essential oil varied from 0.52 to 1.49 mmol ACAE/g. Additionally, the molecular docking study revealed that the major compounds achieved acceptable binding scores upon docking with the tested enzymes. Consequently, the P. guajava n-hexane extract and oil can be used as a promising candidate for the development of novel treatment strategies for oxidative stress, neurodegeneration, and diabetes mellitus diseases.