Synthesis, Characterization and DFT Molecular Modeling of New Antibacterial Docked Dicarbohydrazones

被引：0

作者：

Abu-Melha, Sraa ^{[1
]}

机构：

[1] King Khalid Univ, Fac Sci, Dept Chem, Abha 62529, Saudi Arabia

来源：

CHEMISTRYSELECT | 2019年 / 4卷 / 46期

关键词：

DFT calculation; Dicarbohydrazones; Docking study; E; coli; Furfural; PENTAGONAL BIPYRAMIDAL COMPLEXES; TRANSITION-METAL-COMPLEXES; CRYSTAL-STRUCTURES; CU(II) COMPLEXES; SCHIFF-BASES; DENSITY; COPPER(II); THIOCARBOHYDRAZONE; CARBOHYDRAZONE; NICKEL(II);

D O I：

10.1002/slct.201903718

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Five new dicarbohydrazones 3a-e were prepared from condensation of 9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbohydrazide (2) with various aryl/heteroaryl aldehydes. A DFT method has been employed to predict the geometry, bond lengths, and bond angles as well as other global chemical reactivity of the prepared dicarbohydrazones. In addition, the docking study of these synthesized dicarbohydrazones was applied against negative Escherichia coli bacterial strain by Schrodinger suite program using the XP glide dock protocol. Furthermore, the antibacterial activity of these dicarbohydrazones indicated that compound 3b and 3e exhibited the higher inhibition against E. coli with a percentage of 100% and 95.45%.

引用

页码：13533 / 13542

页数：10

共 45 条

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