Cistanoside D

Phytochemical Characterization and Cytotoxic Potential of the Ethyl Acetate Fraction of Schima superba Bark: An In Vitro and In Silico Investigation.[Pubmed:42513227]

Molecules. 2026 Jul 22;31(14):2550.

Natural products represent a valuable source of anticancer agents, although their mechanisms of action are often incompletely understood. In this study, we evaluated the cytotoxic effects of the ethyl acetate (EA) fraction derived from Schima superba bark. The EA fraction exhibited selective cytotoxicity against HepG2 and MCF-7 cancer cells, with minimal effects on normal HEK293 cells, and induced apoptosis as evidenced by time- and dose-dependent activation of caspase-3. Phytochemical profiling by UPLC-QTOF-MS/MS identified 18 major constituents, predominantly phenylethanoid glycosides and triterpenoids. To gain insight into the underlying mechanism, molecular docking, 200 ns molecular dynamics simulations, and MM-PBSA analyses were performed targeting poly (ADP-ribose) polymerase 1 (PARP1) and caspase-3. Among the identified compounds, Cistanoside D displayed favorable binding affinity toward both targets, but formed a more stable and energetically favorable complex with PARP1 during molecular dynamics simulations, whereas its interaction with caspase-3 was comparatively weak. These findings suggest that Cistanoside D may preferentially interact with PARP1, while the observed activation of caspase-3 is likely associated with downstream apoptotic processes rather than direct enzymatic modulation. This study provides an integrated evaluation of the phytochemical composition and anticancer potential of Schima superba bark extract, and identifies Cistanoside D as a promising candidate for further investigation. These results contribute to a better understanding of the molecular basis underlying the bioactivity of this medicinal plant and support its potential as a source of anticancer agents.

Identification of secondary metabolites from Crescentia cujete as promising antibacterial therapeutics targeting type 2A topoisomerases through molecular dynamics simulation.[Pubmed:35344868]

Comput Biol Med. 2022 Jun;145:105432.

The potential of fluoroquinolones as remarkable antibacterial agents evolved from their ability to generate 'poison' complexes between type IIA topoisomerases [topo2As (DNA gyrases and topoisomerases IV)] and DNA. However, the overuse of fluoroquinolones coupled with chromosomal mutations in topo2As has increased incidence of resistance and consequently undermined the application of the currently available fluoroquinolones in clinical practice. In this study, the molecular mechanism of interaction between the secondary metabolites of Crescentia cujete (an underutilized plant with proven anti-bacterial activity) and topo2As was investigated using computational methods. Through molecular docking, the top five compounds with the best affinity for each topo2A were identified and subjected to molecular dynamics simulation over a period of 100 ns. The results revealed that the identified compounds had higher binding energy values than the reference standards against the topo2As except for topoisomerase IV ParC, and this was consistent with the results of the structural stability and compactness of the resulting complexes. Specifically, Cistanoside D (-49.18 kcal/mol), chlorogenic acid (-55.55 kcal/mol), xylocaine (-33.08 kcal/mol), and naringenin (-35.48 kcal/mol) had the best affinity for DNA gyrase A, DNA gyrase B, topoisomerase IV ParC, and topoisomerase IV ParE, respectively. Of the constituents of C. cujete evaluated, only apigenin and luteolin had affinity for all the four targets. These observations are indicative of the identified compounds as potential inhibitors of topo2As as evidenced from the molecular interactions including hydrogen bonds established with the active site amino acids of the respective targets. This is the first in silico report on the antibacterial effect of C. cujete and the findings would guide structural modification of the identified compounds as novel inhibitors of topo2As for further in vitro and in vivo assessments.

Phenylpropanoid Glycoside and Phenolic Acid Profiles and Biological Activities of Biomass Extracts from Different Types of Verbena officinalis Microshoot Cultures and Soil-Grown Plant.[Pubmed:35204291]

Antioxidants (Basel). 2022 Feb 17;11(2):409.

Different types of microshoot cultures (agar, stationary liquid, agitated, and bioreactors) of Verbena officinalis were optimized for biomass growth and the production of phenylpropanoid glycosides and phenolic acids. Using ultra-high performance liquid chromatography with high-resolution time-of-flight mass spectrometry, the presence of verbascoside, isoverbascoside, leucoseptoside A/isomers, and Cistanoside D/isomer was confirmed in the methanolic extracts obtained from all types of in vitro cultures. The compound's content was determined by ultra-high-performance liquid chromatography. The main metabolites in biomass extracts were verbascoside and isoverbascoside (maximum 4881.61 and 451.80 mg/100 g dry weight (DW)). In the soil-grown plant extract, verbascoside was also dominated (1728.97 mg/100 g DW). The content of phenolic acids in the analyzed extracts was below 24 mg/100 g DW. The highest radical scavenging activity was found in the biomass extract from agitated cultures, the most effective reducing power in agar culture extract, and the highest chelating activity in extract from bioreactor cultures. The extracts showed significantly stronger bacteriostatic and bactericidal activity against Gram-positive bacteria (minimum inhibitory concentration (MIC) of 0.3-2.2 mg/mL and minimum bactericidal concentration (MBC) of 0.6-9 mg/mL) than against Gram-negative bacteria (MIC 0.6-9 mg/mL, MBC of 0.6-18 mg/mL). The biomass extract from liquid stationary culture showed the strongest antibacterial activity, while the extract from soil-grown herb had the lowest.

Development and validation of a rapid ultra-high performance liquid chromatography diode array detector method for Verbena officinalis L.[Pubmed:30096646]

J Pharm Biomed Anal. 2018 Oct 25;160:160-167.

This study presents a fast and validated ultra-high performance liquid chromatography diode array detector (UHPLC-DAD) method for the simultaneous determination of the major compounds in Verbena officinalis L. (Verbenaceae), a medicinal plant listed in the European, British, and, Chinese Pharmacopoeias. In order to get reference substances, nine compounds, belonging to iridoids, flavonoids, and phenylpropanoid glycosides, were isolated from the herb extract. Two of them, namely Cistanoside D and leucosceptoside A, were found in this plant species for the first time. Chromatographic separation was achieved in less than 7 min on a Kinetex 1.7 u XB-C18 (50 x 2.10 mm) column by using a solvent gradient of water-acetonitrile modified with 0.1% formic acid. Method validation confirmed the assays sensitivity, linearity (R(2) >/= 0.997), precision (intraday precision

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