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Nghiên cứu mô hình mô tả phân tử các chất có hoạt tính ức chế Enzym Kinesin Spindle Protein Eg5 / Thái Khắc Minh, Trần Thành Đạo, Lê Minh Trí // Tạp chí Dược học . - 2018. - tr. 06-09. - ISSN:



Ký hiệu phân loại (DDC): 615
With regard that human mitotic kinesin Eg5 functions helping the formation of bipolar mitotic spindle and has been identified as a potential target for new drug development in cancer chemotherapy, and 2D-QSAR model helpful for prediction of Eg5-inhibitory in silico activity was developed as a basis for research into cancer drug development. A total of 92 dihydropyrazoles, dihydropyrroles, 4-phenyltetrahydro isoquinolines and thiophenes derivatives were collected from five scientific reports. 2D-QSAR model were performed using the PLS analysis on a training set of 74 compounds and a test set of 18 compounds. The 2D-QSAR was built with 5 molecular descriptors of 92 compounds, so successful with R2 = 0.86; RMSE = 0.47; = 0.81; = 0.09. By this model, virtual screening revealed 296 compounds from Drug Bank Database and 2464 compounds from ChemDiv library having potential inhibitory activity on Eg5. The obtained model was reliable and the virtual screening results may orientate the design of new cancer drug.
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Sàng lọc các cấu trúc phân tử nhỏ có khả năng ức chế hoạt tính Interleukin 6 trong điều trị viêm khớp dạng thấp / Thái Khắc Minh, Trần Quế Hương, Lê Minh Trí // Tạp chí Dược học . - 2018. - tr. 45-48. - ISSN:



Ký hiệu phân loại (DDC): 615
This study on development of in silico approaches for screening small-sized molecules capable of inhibiting IL-6 activity to find the way for the design and synthesis of the next generational rheumatoid arthritis agents is that interleukin 6 (IL-6) affects the joints through the production of vascular endothelial growth factor, contributing to the formation of Pannus membrane, stimulating of adult osteoclasts, in turn, increase in IL-6 levels is associated with the severity and progression of the disease, and on the other hand, yet no small molecular inhibitors of IL-6 are available. Based on the IL6/IL6-receptor interaction and IL6/TLA interaction, a 3D-pharmacophore model for IL-6 inhibitor was created. Molecular docking were also performed on IL-6. A database of 128.452 compounds were subjected to virtual screening by the proposed in silico models. By screening through pharmacophore and molecular docking models, 50 compounds were successfully docked on IL-6 with scored ≤ - 20kJ/mol. Analysis of the interactive capacity of successfully docked compounds with important residues detected 10 hits for IL-6 inhibitors. Running molecular dynamic simulation for Risedronate natri (DB00884) showed the compound had high binding energy to IL-6.
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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 // Tạp chí Dược học . - 2018. - tr. 7-10. - ISSN:



Ký hiệu phân loại (DDC): 615
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.
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