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  • Ký hiệu PL/XG: 615
    Nhan đề: Sàng lọc các chất có hoạt tính ức chế Enzym Arginase 2 bằng phương pháp In Silico /

DDC 615
Tác giả CN Lê, Minh Trí
Nhan đề Sàng lọc các chất có hoạt tính ức chế Enzym Arginase 2 bằng phương pháp In Silico / Lê Minh Trí, Huỳnh Nam Hải, Thái Khắc Minh
Tóm tắt In view that Arginase 2, as a binuclear manganese metallo enzyme that catalyzes hydrolysis of L-arginine to urea and L-ornithine, consequently any increase in arginase activity certainly leads to a variety of diseases including atherosclerosis, pulmonary hypertension, erectile dysfunction, and so, inhibiting arginase is an effective way to treat these diseases,… as in silico models, namely binary QSAR, 3D-pharmacophore and molecular docking modellings were developed for the detection of novel arginase inhibitors. Docking results demonstrated the important role of hydrogen bond donor groups such as hydroxyl, amino and carboxyl group toward Asp124, His126, Asp234 in ARG-1 and Asp143, His120, Asp253 in ARG-2. The 3D-pharmacophore models were created based on arginase 2 inhibitors each possessed of 2 hydrophobic centers, 2 hydrogen bond donor and one hydrogen bond receptors with the sensitivity, the specificity and prediction ability were 0.88; 0.93; 0.91, respectively. Finally, in silico models were applied to screen 295,232 structures from 4 database: ZINC, Drug bank, TCM and Natural products to indentify 6 compounds practically considerable as potential arginase 2 inhibitors.
Thuật ngữ chủ đề Nghiên cứu kỹ thuật --Việt Nam
Từ khóa tự do In Silico
Từ khóa tự do Arginase 2 bằng phương pháp In Silico
Tác giả(bs) CN Thái, Khắc Minh
Tác giả(bs) CN Huỳnh, Nam Hải
Nguồn trích Tạp chí Dược học 2018tr. 7-10 Số: 11
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0091 0
039|y20191206113915|zthienvan
082 |a615
100 |aLê, Minh Trí
245 |aSàng lọc các chất có hoạt tính ức chế Enzym Arginase 2 bằng phương pháp In Silico / |cLê Minh Trí, Huỳnh Nam Hải, Thái Khắc Minh
520 |aIn view that Arginase 2, as a binuclear manganese metallo enzyme that catalyzes hydrolysis of L-arginine to urea and L-ornithine, consequently any increase in arginase activity certainly leads to a variety of diseases including atherosclerosis, pulmonary hypertension, erectile dysfunction, and so, inhibiting arginase is an effective way to treat these diseases,… as in silico models, namely binary QSAR, 3D-pharmacophore and molecular docking modellings were developed for the detection of novel arginase inhibitors. Docking results demonstrated the important role of hydrogen bond donor groups such as hydroxyl, amino and carboxyl group toward Asp124, His126, Asp234 in ARG-1 and Asp143, His120, Asp253 in ARG-2. The 3D-pharmacophore models were created based on arginase 2 inhibitors each possessed of 2 hydrophobic centers, 2 hydrogen bond donor and one hydrogen bond receptors with the sensitivity, the specificity and prediction ability were 0.88; 0.93; 0.91, respectively. Finally, in silico models were applied to screen 295,232 structures from 4 database: ZINC, Drug bank, TCM and Natural products to indentify 6 compounds practically considerable as potential arginase 2 inhibitors.
650 |aNghiên cứu kỹ thuật |zViệt Nam
653 |a In Silico
653 |aArginase 2 bằng phương pháp In Silico
700 |aThái, Khắc Minh
700 |aHuỳnh, Nam Hải
773 |tTạp chí Dược học |d2018|gtr. 7-10|i11
890|c1|a0|b0|d5
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