In silico prediction of pharmacological and toxicological properties of terpenoids in Centaurea verutum essential oil

Abstract

Centaurea is the fourth largest genus within the Asteraceae family, comprising over 600 species distributed worldwide. This study aimed, for the first time, to utilize an in silico approach to predict the pharmacological and toxicological properties of terpenoid compounds found in the essential oil of Centaurea verutum. Through a comprehensive analysis using Protox, SwissADME, Lipinski’s Rule of Five, and biological activity assessments, the study highlights the safety, bioavailability, and therapeutic potential of these compounds. Most of the compounds exhibited low toxicity with LD50 values ranging from 3900 to 5300 mg/kg. The SwissADME analysis suggested good bioavailability for most compounds, although some, like Phytol and ß-Farnesene, show low gastrointestinal absorption. Lipinski’s rule confirms the drug-likeness of the compounds, with moderate lipophilicity and molecular masses within the optimal range. The biological activity prediction revealed significant antineoplastic, anti-inflammatory, and antieczematic effects, with several compounds, including Caryophyllene oxide, ß-Caryophyllene, and Spathulenol, demonstrating potential in cancer therapy and skin conditions. The study also identified compounds with effects on lipid metabolism, mucosal protection, and hormonal regulation. Gene expression analysis revealed that certain compounds could modulate genes related to oxidative stress response and cellular metabolism, further supporting their therapeutic potential. These findings suggest that the essential oil of Centaurea verutum holds promise for developing novel pharmaceutical agents for various medical applications, including cancer, inflammation, and metabolic disorders.

Keywords

• Centaurea verutum
• Terpenoids
• Essential Oil
• SwissADME
• In Silico

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