Chemical Characterization, DNA-Damage Protection, Antiproliferative Activity and <i>in Silico</i> Studies of the Essential Oils from <i>Perralderia coronopifolia</i> Coss.

Boussaha S., Lassed S., Abdelwahab A. B., Krid A., Altun M., Chalard P. P., ...More

CHEMISTRY & BIODIVERSITY, vol.21, no.2, 2024 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 21 Issue: 2
  • Publication Date: 2024
  • Doi Number: 10.1002/cbdv.202301535
  • Journal Name: CHEMISTRY & BIODIVERSITY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Agricultural & Environmental Science Database, Aquatic Science & Fisheries Abstracts (ASFA), CAB Abstracts, Chemical Abstracts Core, EMBASE, MEDLINE, Veterinary Science Database
  • Keywords: Antiproliferative activity, Antiproliferative activity, cis-8-acetoxychrysanthenyl acetate, cis-8-acetoxychrysanthenyl acetate, DFT and ADMET studies, DFT and ADMET studies, Molecular docking, Molecular docking, Perralderia coronopifolia, Perralderia coronopifolia oils
  • Ondokuz Mayıs University Affiliated: No

Abstract

In this study, for the first time, we analyzed the chemical composition of essential oils (EOs) steam-distilled from the flowers and leaves of Perralderia coronopifolia by GC-FID/MS. The objective was to explore new anticancer and antioxidant bioactive substances and understand their mechanisms of action through the use of plant-derived natural products. The major chemical components characterizing the EOs were cis-chrysanthenyl acetate 1, 6-oxocyclonerolidol 2, cis-8-acetoxychrysanthenyl acetate 3, and 6 alpha-hydroxycyclonerolidol 4, respectively. Furthermore, the EOs inhibited cell proliferation in HeLa (human cervix carcinoma) and PC3 (human prostate cancer) cells and protected plasmid DNA from oxidative damage caused by UV-photolyzed H2O2. Employing a molecular docking study, we elucidated the main compounds' inhibition mechanisms. Consequently, the antitumor activity could be related to the inhibitory property of compound 3 against CDC25B phosphatase. The evaluation of ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties and the density functional theory (DFT) calculations of the major compounds, especially compound 3, offer potential insights for designing and developing new cancer drug candidates. In conclusion, our study provides a framework for future research and development in the field by establishing a scientific foundation for the use of Perralderia coronopifolia essential oils as a prospective source of antioxidant and anticancer agents.