In silico virtual screening approaches for anti-viral drug discovery, Drug Discov. S., Bermudez M., Mortier J., and Wolber G. Drug discovery and development: Role of basic biological research, Alzheimers Dement. QSAR and molecular docking study of quinazoline derivatives as anticancer agents using molecular descriptors, Mater. Kasmi R., Hadaji E., Bouachrine M., and Ouammou A. Small-molecule inhibitors of breast cancer-related targets: Potential therapeutic agents for breast cancer, Eur. Colorectal cancer statistics, 2020, CA: Cancer J. The docking results revealed that they intercalated and interacted to crucial amino acids in the binding site of complex by hydrogen bonds and hydrophobic interactions and compared to standard drug camptothecin. The molecular docking study was investigated to clarify the binding mode of the most potential synthesized benzimidazoles ( BLMM, and B元H) into topoisomerase I-DNA complex. The results showed that benzimidazoles with IC 50 less than 50 µM displayed a quite similarity between predicted and experimental IC 50 values (R a 2 = 0.924). The model was and applied on 35 synthesized benzimidazoles to predict IC 50 values. The 2D-QSAR model was obtained satisfactory internal and external validation parameters such as the square of correlation coefficient R 2 = 0.904 and concordance correlation coefficient CCC = 0.867. A two-dimension quantitative structure-activity relationship (2D-QSAR) model of 131 benzimidazole derivatives was developed to relate the chemical–biological interactions and predicted the half maximal inhibitory concentration (IC 50) against MDA-MB-231 cell line. The triple-negative breast cancer cell line MDA-MB-231 has been known as one of the most tenacious cancer cancer cells and paid attention by many researchers. Institute of Chemical Technology,Vietnam Academy of Science and Technology, 1A Thanh Loc 29 Street, District 12, Ho Chi Minh City, Viet Namĭepartment of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Phar-macy at Ho Chi Minh City, 41-43 Dinh Tien Hoang, District 1, Ho Chi Minh City, Viet Namīenzimidazole, QSAR, anticancer, MDA-MB-231, molecular docking, topoisomerase I AbstractĪbstract.
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