Abstract：
:Drug resistance caused by excessive and indiscriminate antibiotic usage has become a serious public health problem. The need of finding new antibacterial drugs is more urgent than ever before. Tyrosyl-tRNA synthase was proved to be a potent target in combating drug-resistant bacteria. In silico methodologies including molecular docking and 3D-QSAR were employed to investigate a series of newly reported tyrosyl-tRNA synthase inhibitors of furanone derivatives. Both internal and external cross-validation were conducted to obtain high predictive and satisfactory CoMFA model (q 2 = 0.611, r 2pred = 0.933, r 2m = 0.954) and CoMSIA model (q 2 = 0.546, r 2pred = 0.959, r 2m = 0.923). Docking results, which correspond with CoMFA/CoMSIA contour maps, gave the information for interactive mode exploration. Ten new molecules designed on the basis of QSAR and docking models have been predicted more potent than the most active compound 3-(4-hydroxyphenyl)-4-(2-morpholinoethoxy)furan-2(5H)-one (15) in the literatures. The results expand our understanding of furanones as inhibitors of tyrosyl-tRNA synthase and could be helpful in rationally designing of new analogs with more potent inhibitory activities.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Li S,Fan J,Peng C,Chang Y,Guo L,Hou J,Huang M,Wu B,Zheng J,Lin L,Xiao G,Chen W,Liao G,Guo J,Sun Pdoi
10.1038/s41598-017-10618-1subject
Has Abstractpub_date
2017-09-14 00:00:00pages
11525issue
1issn
2045-2322pii
10.1038/s41598-017-10618-1journal_volume
7pub_type
杂志文章abstract：:The extensive reliance on insecticides to control Aedes aegypti mosquitoes and disrupt transmission of dengue, chikungunya and Zika has fueled the emergence of widespread resistance to insecticides. Mismatch between the frequency of pyrethroid resistance in mosquitoes and the occurrence of pyrethroid-based insecticide...
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pub_type： 杂志文章
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pub_type： 杂志文章,meta分析
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