Bài viết Sàng lọc in silico các hợp chất alkaloid có tác dụng ức chế thụ thể estrogen-α hướng điều trị bệnh ung thư vú nghiên cứu sâu hơn hợp chất tiềm năng này để phát triển thành thuốc có tác dụng ức chế thụ thể ER-α định hướng điều trị ung thư vú. | VNU Journal of Science Medical and Pharmaceutical Sciences Vol. 38 No. 3 2022 27-35 Original Article Screening in silico Alkaloid Compounds Inhibiting Estrogen-α Receptors Against Breast Cancer Bui Phuc Loc1 Vu Manh Hung2 Nguyen Thi Thuy1 Tran Hoang Mai1 Le Thi Huong1 Tran Thi Hong Ngoc1 Do Thi Hong Khanh1 Bui Thanh Tung1 1 VNU University of Medicine and Pharmacy 144 Xuan Thuy Cau Giay Hanoi Vietnam 2 Military Medical University 160 Phung Hung Phuc La Ha Dong Hanoi Vietnam Received 20 July 2022 Revised 14 September 2022 Accepted 14 September 2022 Abstract The estrogen-α ER-α receptor is an important target in breast cancer therapy. Alkaloids are a class of plant extracts that have the potential to inhibit ER-α receptors. In this study we evaluated the ability of alkaloids to inhibit ER-α receptors by molecular docking method. Based on previous publications we collected 52 alkaloid compounds. The results showed that there were 4 compounds with stronger inhibitory effects on ER-α receptors than positive controls which are co-crystallized ligands with 4-hydroxytamoxifen. Conducting analysis according to Lipinski s 5-criteria rule and predicting pharmacokinetic-toxicological parameters we obtained one compound with drug-like properties is Pityriacitrin B. Therefore this compound has the potential to develop into drugs that inhibit ER-α receptors for breast cancer treatment. Keywords Breast cancer ER-α molecular docking alkaloid Pityriacitrin B. _ Corresponding author. E-mail address https 2588-1132 27 28 B. P. Loc et al. VNU Journal of Science Medical and Pharmaceutical Sciences Vol. 38 No. 3 2022 27-35 Sàng lọc in silico các hợp chất alkaloid có tác dụng ức chế thụ thể estrogen-α hướng điều trị bệnh ung thư vú Bùi Phúc Lộc1 Vũ Mạnh Hùng2 Nguyễn Thị Thúy1 Trần Hoàng Mai1 Lê Thị Hường1 Trần Thị Hồng Ngọc1 Đỗ Thị Hồng Khánh1 Bùi Thanh Tùng1 1 Trường Đại học Y Dược Đại học Quốc gia Hà Nội 144 Xuân Thủy Cầu Giấy Hà Nội .
