Xây dựng mô hình 2D-Qsar sàng lọc các chất kháng Hemozoin
DOI:
https://doi.org/10.61591/jslhu.18.290Từ khóa:
Kháng sốt rét; Kháng hemozoin; In silico; 2D-QSAR.Tóm tắt
Tập dữ liệu 592 chất, trong đó: 132 dẫn chất của quinolin, 75 dẫn chất của benzimidazol và 100 chất từ thư viện đại học Tokyo được sử dụng để xây dựng mô hình 2D-QSAR bằng phần mềm MOE 2014.09 sử dụng thuật toán bình phương tối thiểu từng phần. Kết quả xây dựng được 3 mô hình 2D-QSAR với các giá trị R2, Q2, RMSE, CCC lần lượt là 0,79; 0,76; 0,20; 0,88 cho mô hình QSAR dẫn chất quinolin (1); 0,79; 0,73; 0,10; 0,88 cho mô hình QSAR dẫn chất benzimidazol (2) và 0,79; 0,76; 0,13; 0,88 cho mô hình QSAR các chất từ thư viện đại học Tokyo (3). Kết quả sàng lọc ảo trong tập dược liệu cổ truyền Trung Hoa cho thấy mô hình (1) có 228 chất (IC50 ≤ 10 µM), mô hình (2) có 5252 chất (IC50 ≤ 10 µM), mô hình (3) có 313 chất (IC50 ≤ 15 µM) có hoạt tính kháng hemozoin tốt.
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