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

Abstract

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.

Phytochemical Investigation of Three Cystoseira Species and Their Larvicidal Activity Supported with In Silico Studies

“…Information on the structure-activity relationships of active chemicals that are responsible for the killing action can be obtained by understanding the chemical components of seaweed [ 14 ]. Recently, the dependence on secondary metabolites from natural sources has been in great demand to control various ailments and defense against several conditions [ 35 , 36 , 37 , 38 , 39 , 40 ].…”

Antioxidant and Enzyme Inhibitory Activities of Rhoifolin Flavonoid: In Vitro and in Silico Studies

“…Antioxidant activity is an important parameter for evaluating the pharmacological effects of a plant extract or isolated compound. The parameter could give a first insight into the fight against free radicals [16,17] . The antioxidant ability of rhoifolin was assayed using different chemical methods.…”

“…The parameter could give a first insight into the fight against free radicals. [16,17] The antioxidant ability of rhoifolin was assayed using different chemical methods. The results are shown in Table 1.…”

Synergistic Effect of Sophora japonica and Glycyrrhiza glabra Flavonoid-Rich Fractions on Wound Healing: In Vivo and Molecular Docking Studies

“…Aloe vera [ 8 ], Calendula officinal [ 9 ], curcumin [ 10 ] and essential oils represent prominent examples with great contributions in one or more stages of the process of wound healing [ 1 , 11 ]. The efficacy of the different medicinal plants in wound healing could be related to the different classes of the secondary metabolites biosynthesised by medicinal plants, including triterpenoids, sterols (anti-inflammatory), flavonoids, polyphenolics (antioxidants), alkaloids (antimicrobial, anti-inflammatory) and/or essential oils (antimicrobial, anti-inflammatory) [ 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ].…”