Screenning Bioactive Compounds from Allium sativum as HER2 Inhibitors Targeting Breast Cancer by Docking Methods

Abstract

Background: HER2-positive breast cancer is a breast cancer that tests positive with human epidermal growth factor receptor 2 (HER2). Human Epidermal Growth Factor Receptor-2 (HER2) promotes the proliferation of breast cancers cells. This research aimed to find the bioactive compounds from Allium sativum for inhibiting HER2 enzyme by using molecular docking method. Materials and method: The protein tyrosin kinase HER2 structure was obtained from Protein Data Bank. Compounds were collected from previous publications of Allium sativum and these structures were retrieved from PubChem database. Molecular docking was done by Autodock vina software. Lipinski’s rule of 5 is used to compare compounds with drug-like and non-drug-like properties. Pharmacokinetic parameters of potential compounds were evaluated using the pkCSM tool. Results: Based on previous publication of Allium sativum, we have collected 55 compounds. The results showed that 2 compounds have HER2 inhibitory activity stronger than the reference compounds including biochanin A và cyanidin 3-malonylglucoside. The Lipinski’s rule of Five showed that these two compounds had propietary drug-likenesss. Moreover, predict ADMET of these compounds was also analyzed. Conclusion: Therefore, biochanin A and cyanidin 3-malonylglucoside may be potential natural product compounds for HER2-positive breast cancer treatment.
 Keywords:
 Allium sativum, tyrosin kinase HER2, breast cancer HER2 positive, in silico, molecular docking.
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