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

Glycyrrhiza glabra and Sophora japonica (Fabaceae) are well-known medicinal plants with valuable secondary metabolites and pharmacological properties. The flavonoid-rich fractions of G. glabra roots and S. japonica leaves were prepared using Diaion column chromatography, and the confirmation of flavonoid richness was confirmed using UPLC-ESI-MS profiling and total phenolics and flavonoids assays. UPLC-ESI-MS profiling of the flavonoid-rich fraction of G. glabra roots and S. japonica leaves resulted in the tentative identification of 32 and 23 compounds, respectively. Additionally, the wound healing potential of topical preparations of each fraction, individually and in combination (1:1) ointment and gel preparations, were investigated in vivo, supported by histopathological examinations and biomarker evaluations, as well as molecular docking studies for the major constituents. The topical application of G. glabra ointment and gel, S. japonica ointment and gel and combination preparations significantly increase the wound healing rate and the reduction of oxidative stress in the wound area via MDA reduction and the elevation of reduced GSH and SOD levels as compared to the wound and Nolaver®-treated groups. The molecular docking study revealed that that major compounds in G. glabra and S. japonica can efficiently bind to the active sites of three proteins related to wound healing: glycogen synthase kinase 3-ß (GSK3-ß), matrix metalloproteinases-8 (MMP-8) and nitric oxide synthase (iNOS). Consequently, G. glabra roots and S. japonica leaves may be a rich source of bioactive metabolites with antioxidant, anti-inflammatory and wound healing properties.

Metabolomic profile, anti-trypanosomal potential and molecular docking studies of Thunbergia grandifolia.

Trypanosomiasis is a protozoan disease transmitted via Trypanosoma brucei. This study aimed to examine the metabolic profile and anti-trypanosomal effect of methanol extract of Thunbergia grandifolia leaves. The liquid chromatography-high resolution electrospray ionisation mass spectrometry (LC-HRESIMS) revealed the identification of fifteen compounds of iridoid, flavonoid, lignan, phenolic acid, and alkaloid classes. The extract displayed a promising inhibitory activity against T. brucei TC 221 with MIC value of 1.90 µg/mL within 72 h. A subsequent in silico analysis of the dereplicated compounds (i.e. inverse docking, molecular dynamic simulation, and absolute binding free energy) suggested both rhodesain and farnesyl diphosphate synthase as probable targets for two compounds among those dereplicated ones in the plant extract (i.e. diphyllin and avacennone B). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling of diphyllin and avacennone were calculated accordingly, where both compounds showed acceptable drug-like properties. This study highlighted the antiparasitic potential of T. grandifolia leaves.

GC/MS Profiling of the Essential Oil and Lipophilic Extract of Moricandia sinaica Boiss. and Evaluation of Their Cytotoxic and Antioxidant Activities.

The genus Moricandia (Brassicaceae) comprises about eight species that were used in traditional medicine. Moricandia sinaica is used to alleviate certain disorders such as syphilis and exhibits analgesic, anti-inflammatory, antipyretic, antioxidant, and antigenotoxic properties. Throughout this study, we aimed to figure out the chemical composition of lipophilic extract and essential oil obtained from M. sinaica aerial parts using GC/MS analysis, as well as their cytotoxic and antioxidant activities correlated with the major detected compounds' molecular docking. The results revealed that both the lipophilic extract and the oil were found to be rich in aliphatic hydrocarbons, accounting for 72.00% and 79.85%, respectively. Furthermore, the lipophilic extract's major constituents are octacosanol, γ-sitosterol, α-amyrin, ß-amyrin acetate, and α-tocopherol. Contrarily, monoterpenes and sesquiterpenes accounted for the majority of the essential oil. The essential oil and the lipophilic extract of M. sinaica showed cytotoxic properties towards human liver cancer cells (HepG2) with IC50 values of 126.65 and 220.21 µg/mL, respectively. The lipophilic extract revealed antioxidant activity in the DPPH assay with an IC50 value of 2679 ± 128.13 µg/mL and in the FRAP assay, moderate antioxidant potential was expressed as 44.30 ± 3.73 µM Trolox equivalent/mg sample. The molecular docking studies revealed that ꞵ-amyrin acetate, α -tocopherol, γ-sitosterol, and n-pentacosaneachieved the best docking scores for NADPH oxidase, phosphoinositide-3 kinase, and protein kinase B. Consequently, M. sinaica essential oil and lipophilic extract can be employed as a viable management strategy for oxidative stress conditions and the formulation of improved cytotoxic treatment regimens.

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.

The Antioxidant and Enzyme Inhibitory Potential of n-Hexane-Extracted Oils Obtained from Three Egyptian Cultivars of the Golden Dewdrop Duranta erecta Linn. Supported by Their GC-MS Metabolome Analysis and Docking Studies.

Duranta erecta Linn. has a longstanding history for use in folk remedy for several disorders. Its hydroalcoholic extract has been investigated intensely in the treatment of many ailments, but to date very few data are presented to explain the pharmacological use of its oil. In this study, the chemical profiles of the leaf oils extracted from three Egyptian Duranta erecta cultivars, namely 'Green', 'Golden edge', and 'Variegata' are traced using GC-MS analysis. D. erecta 'Green' showed predominance of vitamin E (22.7%) and thunbergol (15%) whereas D. erecta 'Golden edge' and 'Variegata' contained tetratetracontane as a major component in their oils. The highest phenolic and flavonoid contents, displayed as gallic acid and rutin equivalents per gram oil, respectively, were observed in the 'Golden edge' and 'Variegata' cultivars, which was reflected by their strong DPPH and ABTS scavenging activities as well as the highest reducing power in both CUPRAC and FRAP assays. D. erecta 'Green' displayed better metal chelating potential, which may be attributed to its content of vitamin E. All cultivars showed similar enzyme inhibitory profiles. The best inhibition of α-glucosidase and α-amylase was observed by D. erecta 'Green'. In silico studies of the major constituents docked on the active sites of the target enzymes NADPH oxidase, amylase, glucosidase, butyrylcholinesterase, and tyrosinase revealed high binding scores, which justified the biological activities of the tested oils.

GC/MS Profiling, Anti-Collagenase, Anti-Elastase, Anti-Tyrosinase and Anti-Hyaluronidase Activities of a Stenocarpus sinuatus Leaves Extract.

Today, skin care products and cosmetic preparations containing natural ingredients are widely preferred by consumers. Therefore, many cosmetic brands are encouraged to offer more natural products to the market, such as plant extracts that can be used for their antiaging, antiwrinkle, and depigmentation properties and other cosmetic purposes. In the current study, the volatile constituents of the hexane-soluble fraction of a Stenocarpus sinuatus (family Proteaceae) leaf methanol extract (SSHF) were analyzed using GC/MS analysis. Moreover, the antiaging activity of SSHF was evaluated through in vitro studies of anti-collagenase, anti-elastase, anti-tyrosinase, and anti-hyaluronidase activities. In addition, an in silico docking study was carried out to identify the interaction mechanisms of the major compounds in SSHF with the active sites of the target enzymes. Furthermore, an in silico toxicity study of the identified compounds in SSHF was performed. It was revealed that vitamin E (α-tocopherol) was the major constituent of SSHF, representing 52.59% of the extract, followed by γ-sitosterol (8.65%), neophytadiene (8.19%), ß-tocopherol (6.07%), and others. The in vitro studies showed a significant inhibition by SSHF of collagenase, elastase, tyrosinase, and hyaluronidase, with IC50 values of 60.03, 177.5, 67.5, and 38.8 µg/mL, respectively, comparable to those of the positive controls epigallocatechin gallate (ECGC, for collagenase, elastase, hyaluronidase) and kojic acid (for tyrosinase). Additionally, the molecular docking study revealed good acceptable binding scores of the four major compounds, comparable to those of ECGC and kojic acid. Besides, the SSHF identified phytoconstituents showed no predicted potential toxicity nor skin toxicity, as determined in silico. In conclusion, the antiaging potential of SSHF may be attributed to its high content of vitamin E in addition to the synergetic effect of other volatile constituents. Thus, SSHF could be incorporated in pharmaceutical skin care products and cosmetics after further studies.