Chemical Constituents from Artemisia annua and Vitex agnus-castus as New Aromatase Inhibitors: In-vitro and In-silico Studies

  • Hend M. Dawood Alexandria University
  • Eman Shawky Alexandria University
  • Hala M. Hammoda Alexandria University
  • Aly M. Metwally Alexandria University
  • Reham S. Ibrahim Alexandria University
Keywords: Aromatase inhibitors, Artemisia annua L. and Vitex agnus-castus L., β-sitosterol, myricetin-3,7,4'-trimethyl ether, domesticoside


Abstract. Aromatase inhibitors are important in certain cancers such as breast cancer in postmenopausal women. In this study, eight constituents from Artemisia annua L. and Vitex agnus-castus L. were isolated and evaluated for their aromatase inhibitory activity using in-vitro fluorimetric assay. All tested compounds possessed moderate to strong inhibitory activity with β-sitosterol and myricetin-3,7,4'-trimethyl ether  being the most active with IC50 values of 0.13 and 0.25 μM, respectively. Compounds were subjected to induced fit docking (IFD) where β-sitosterol, possessed comparable interaction patterns to the natural co-crystallized ligand androstenedione.  Furthermore, Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME&T)‎ properties of the compounds were evaluated revealing that all compounds' properties - except some of β- sitosterol related to solubility - lied within the acceptable range for human use, thereby considered as competent drug-like molecules. These findings could qualify β- sitosterol, myricetin-3,7,4'-trimethyl ether and domesticoside   as lead compounds for the development of new aromatase inhibitors.

Author Biographies

Hend M. Dawood, Alexandria University

Department of Pharmacognosy, Faculty of Pharmacy

Eman Shawky, Alexandria University

Department of Pharmacognosy, Faculty of Pharmacy

Hala M. Hammoda, Alexandria University

Department of Pharmacognosy, Faculty of Pharmacy

Aly M. Metwally, Alexandria University

Department of Pharmacognosy, Faculty of Pharmacy

Reham S. Ibrahim, Alexandria University

Department of Pharmacognosy, Faculty of Pharmacy


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