Search

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. [ABSTRACT FROM AUTHOR]

GC-MS profiling and metabolomics study of anise and star anise oils obtained by hydrodistillation, n-hexane, and microwave-assisted extraction methods were conducted herein. Trans-anethole was the major phenylpropanoid in both oils. Principal component and hierarchical cluster analyses revealed a clear separation of different extraction methods. Microwave-assisted star anise oil (MSA) revealed the highest anethole content (93.78%). MSA oil showed antioxidant activity using DPPH and ABTS assays, this was verified via an in-silico docking study of its major compounds on human tyrosinase and NAD(P)H oxidase. Trans-anethole displayed the best fitting scores (-8.9 and -10.1 Kcal/mole, respectively). MSA oil showed promising cytotoxic activity on different cell lines, mainly the cervical (HeLa) cell lines. Cell cycle inhibition at the G0-G1 phase was observed with an early apoptotic effect of the oil on HeLa cells. Trans-anethole achieved the best docking scores (-7.9, -9.3 and -9.9 Kcal/mole) for in-silico study on EGFR, CDK2 and CDK4 enzymes engaged in cancer, respectively. [ABSTRACT FROM AUTHOR]

The 70 % methanolic extracts of three Rosa varieties (aerial parts & flowers); Rosa banksiae var. banksiae Ait. (RBW); Rosa polyantha Thunb. 'orange fairy' (RPO) and Rosa polyantha Thunb. 'white fairy' (RPW) were quantified using UPLC-ESI-MS/MS. Sixty one compounds were identified where flavonoid glycosides were the most abundant. Principal component analysis (PCA) and Hierarchical cluster analysis (HCA) discriminated the six samples into four clusters where RBW-F & RPW-A formed one cluster, RPW-F & RPO-F formed another and RPO-A and RBW-A were in two separate clusters. The six Rosa extracts were tested as insecticidal agents against Culex pipiens L. larvae and pupae and their fecundity reducing activity was evaluated for the emerging adult mosquitoes. RPW flowers and aerial parts’ extracts demonstrated powerful larvicidal and pupicidal activities with LC50 373.3 and 383.2 ppm, respectively. Sterility indices reached 51.4% at highest concentrations used. All flower extracts possessed significantly high mortality and sterility activities (P < 0.001) compared to the aerial parts (P < 0.01).The UPLC-MS/MS metabolic profile of the extracts showed their richness in polyphenolic compounds. The 70% methanolic extracts of RBW, RPO and RPW aerial parts and flowers can be utilized as natural and safe plantbased insecticides for C. pipiens (filariasis vector) control. [ABSTRACT FROM AUTHOR]

This study aimed to analyze the essential oils of the aerial parts (A) and flowers (F) of Rosa banksiae var. banksiae Ait. (RBW), Rosa polyantha Thunb. "orange fairy" (RPO) and Rosa polyantha Thunb. "white fairy" (RPW), family Rosaceae, and perform multivariate data analyses and antimicrobial activity evaluations. The essential oil analyses were performed by GC/FID and GC/MS. Principal component analysis (PCA), hierarchical cluster analysis (HCA), and clustered heat map were used for the multivariate analyses. The antimicrobial activity was evaluated by the well-diffusion method against four bacteria and four fungi. Two hundred fifty-three compounds were identified from the six oil samples. The major components in RBW-A, RPO-A, and RPW-A were n-undecane (14.40, 19.36, and 9.21%) n-dodecane (14.54, 22.13, and 8.39%), and yomogi alcohol (8.41, 10.53, and 6.28%), respectively, whereas RBW-F, RPO-F and RPW-F contained n-heptadecane (16.70%), n-undecane (7.98%), and β-phellandrene (22.78%), respectively. The tested essential oils showed moderate antifungal activity against Aspergillus fumigatus compared to amphotericin B. PCA and HCA revealed five main clusters. The six samples carried close chemical profiles and can be regarded as fruitful sources of safe antifungal agents. [ABSTRACT FROM AUTHOR]