tailieunhanh - Sàng lọc các hợp chất ức chế thụ thể HER2 trong cây tỏi (Allium sativum) nhằm điều trị ung thư vú bằng phương pháp docking phân tử

Trong nghiên cứu này, bài viết sử dụng phương pháp docking phân tử để sàng lọc các hợp chất trong cây tỏi ức chế thụ thể HER 2 nhằm định hướng điều trị bệnh ung thư vú. | VNU Journal of Science Medical and Pharmaceutical Sciences Vol. 37 No. 1 2021 35-47 Original Article Screening Bioactive Compounds from Allium sativum as HER2 Inhibitors Targeting Breast Cancer by Docking Methods Nguyen Bao Kim Nguyen Thi Thuy Phan Hong Minh Dang Kim Thu Bui Thanh Tung VNU University of Medicine and Pharmacy 144 Xuan Thuy Cau Giay Hanoi Vietnam Received 28 January 2021 Revised 04 February 2021 Accepted 04 February 2021 Abstract 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. Keywords Allium sativum tyrosine kinase HER2 breast cancer HER2 positive in silico molecular docking. ________ Corresponding author. E-mail address tungasia82@ https 2588-1132 35 36 . Kim et al. VNU Journal of Science Medical and Pharmaceutical Sciences Vol. 37 No. 1 2021 35-47 Sàng lọc các hợp chất ức chế thụ thể HER2 trong cây tỏi Allium sativum