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Synthesis, Characterization and DFT Molecular Modeling of New Antibacterial Docked Dicarbohydrazones
Author(s) -
AbuMelha Sraa
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903718
Subject(s) - escherichia coli , docking (animal) , antibacterial activity , chemistry , reactivity (psychology) , bond length , aryl , combinatorial chemistry , stereochemistry , computational chemistry , molecule , organic chemistry , bacteria , biology , biochemistry , medicine , genetics , alternative medicine , alkyl , pathology , gene , nursing
Five new dicarbohydrazones 3 a‐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 Schrödinger suite program using the XP glide dock protocol. Furthermore, the antibacterial activity of these dicarbohydrazones indicated that compound 3 b and 3 e exhibited the higher inhibition against E. coli with a percentage of 100% and 95.45%.