Nguyen Bao Kim, Nguyen Thi Thuy, Phan Hong Minh, Dang Kim Thu, Bui Thanh Tung

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This study aims to find the bioactive compounds from Allium sativum for inhibiting HER2 enzyme by using molecular docking method. In this study, the protein tyrosine kinase HER2 structure was obtained from Protein Data Bank; bioactive compounds were collected from previous publications on Allium sativum and were retrieved from PubChem database; molecular docking was done by Autodock vina software; Lipinski’s rule of 5 was used to compare compounds with drug-like and non-drug-like properties; and pharmacokinetic parameters of potential compounds were evaluated using the pkCSM tool. As a result, 55 compounds were collected based on previous publications on Allium sativum. The study results show that there were two compounds having HER2 inhibitory activity stronger than the reference compounds including biochanin A and cyanidin 3-malonylglucoside. Lipinski’s rule of five shows that these two compounds had proprietary drug-likeness. ADMET property prediction of these compounds was also analyzed. The study concludes that biochanin A and cyanidin 3-malonylglucoside may be potential natural product compounds for HER2-positive breast cancer treatment.


Allium sativum, tyrosine kinase HER2, breast cancer HER2 positive, in silico, molecular docking.


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