Chemical synthesis, spectroscopic studies, chemical reactivityproperties and bioactivity scores of an azepin-based molecule

Kollur, Shiva Prasad and Castro, Joaquín Ortega and Frau, Juan and Mitnik, Daniel Glossman (2018) Chemical synthesis, spectroscopic studies, chemical reactivityproperties and bioactivity scores of an azepin-based molecule. Journal of Molecular Structure, 1180. pp. 300-306. ISSN 0022-2860

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Abstract

Azepines derived molecules are of great interest because of their multi-drug like properties and thusadvantageous in biomedicalfield. Herein, a novel route is described for the synthesis of an azepine-basedmolecule, 10,11-Dibromo-10,11-dihydro- 5H-dibenzo[b,f]azepine-5-carbonyl chloride (DACC) by usingdibutyltin dilaurate (DBTDL) as catalyst. The structure of DACC was elucidated by using FT-IR, NMR, andmass spectroscopic techniques. Several density functionals were considered for the study of the mo-lecular properties of the synthesized compound. The global and local reactivity descriptors were esti-mated by using Conceptual Density Functional Theory (CDFT). The active sites suitable for thenucleophilic and electrophilic attacks were selected by linking them with the Fukui indices, Parr func-tions and condensed Dual DescriptorDf(r). Finally, the bioactivity scores for the studied molecule werepredicted through different methodologies.

Item Type: Article
Uncontrolled Keywords: AzepineSpectroscopyConceptual DFTReactivity descriptorsBiological scores
Subjects: Departments at MU > Manipal Centre for Natural Sciences
Depositing User: MCNS Editor
Date Deposited: 10 Dec 2018 04:31
Last Modified: 10 Dec 2018 04:31
URI: http://eprints.manipal.edu/id/eprint/152448

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