PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative.
Analytical chemistry
DFT
Docking
FT-IR
FT-Raman
Fukui functions
Materials chemistry
NBO
Theoretical chemistry
Journal
Heliyon
ISSN: 2405-8440
Titre abrégé: Heliyon
Pays: England
ID NLM: 101672560
Informations de publication
Date de publication:
Aug 2020
Aug 2020
Historique:
received:
19
05
2020
revised:
11
07
2020
accepted:
11
08
2020
entrez:
5
9
2020
pubmed:
5
9
2020
medline:
5
9
2020
Statut:
epublish
Résumé
The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The minimum energy conformer has been found by PES (Potential Energy Surface) and then the structure is optimized. Further, the structure is characterized spectroscopically by FT-IR and FT-Raman techniques to know the functional group and chemically active atoms. The geometrical parameters, PED (Potential Energy Distribution) assignments have also been reported. The electronic properties of the title compound have been explained by UV-Vis and HOMO-LUMO analyses that describe the charge transfer between the atoms of the molecule. Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) have been depicted to know the chemically active regions. The electrophilic and nucleophilic regions have been shown by Fukui functions. The Non-Linear Optics (NLO) for non-linear optical effects and the Natural Bond Orbital (NBO) for charge delocalization were studied. To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor.
Identifiants
pubmed: 32885075
doi: 10.1016/j.heliyon.2020.e04724
pii: S2405-8440(20)31567-X
pii: e04724
pmc: PMC7452420
doi:
Types de publication
Journal Article
Langues
eng
Pagination
e04724Informations de copyright
© 2020 The Authors.
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