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
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) approac...
Main Authors: | , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
Elsevier
2020-08-01
|
Series: | Heliyon |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S240584402031567X |
id |
doaj-0490458ebe694033ab8583161158b4f7 |
---|---|
record_format |
Article |
spelling |
doaj-0490458ebe694033ab8583161158b4f72020-11-25T03:26:25ZengElsevierHeliyon2405-84402020-08-0168e04724PES, 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 derivativeS. Sevvanthi0S. Muthu1M. Raja2S. Aayisha3S. Janani4Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India; Thiruvalluvar University, Serkkadu, Vellore, 632 115, Tamilnadu, IndiaDepartment of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India; Department of Physics, Puratchi Thalaivar Dr M.G.R Govt Arts and Science College, Uthiramerur, 603406, Tamilnadu, India; Corresponding author.Department of Physics, Govt Thirumagal Mills College, Gudiyattam, 632602, Vellore, Tamilnadu, IndiaDepartment of Physics, Meenakshi College for Women, Chennai, 600024, Tamilnadu, IndiaDepartment of Physics, Queen Mary's College, Chennai 600005, Tamilnadu, IndiaThe 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.http://www.sciencedirect.com/science/article/pii/S240584402031567XAnalytical chemistryMaterials chemistryTheoretical chemistryDFTFT-IRFT-Raman |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
S. Sevvanthi S. Muthu M. Raja S. Aayisha S. Janani |
spellingShingle |
S. Sevvanthi S. Muthu M. Raja S. Aayisha S. Janani 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 Heliyon Analytical chemistry Materials chemistry Theoretical chemistry DFT FT-IR FT-Raman |
author_facet |
S. Sevvanthi S. Muthu M. Raja S. Aayisha S. Janani |
author_sort |
S. Sevvanthi |
title |
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 |
title_short |
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 |
title_full |
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 |
title_fullStr |
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 |
title_full_unstemmed |
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 |
title_sort |
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 |
publisher |
Elsevier |
series |
Heliyon |
issn |
2405-8440 |
publishDate |
2020-08-01 |
description |
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. |
topic |
Analytical chemistry Materials chemistry Theoretical chemistry DFT FT-IR FT-Raman |
url |
http://www.sciencedirect.com/science/article/pii/S240584402031567X |
work_keys_str_mv |
AT ssevvanthi pesmolecularstructurespectroscopicftirftramanelectronicuvvishomolumoquantumchemicalandbiologicaldockingstudiesonapotentmembranepermeableinhibitordibenzoxepinederivative AT smuthu pesmolecularstructurespectroscopicftirftramanelectronicuvvishomolumoquantumchemicalandbiologicaldockingstudiesonapotentmembranepermeableinhibitordibenzoxepinederivative AT mraja pesmolecularstructurespectroscopicftirftramanelectronicuvvishomolumoquantumchemicalandbiologicaldockingstudiesonapotentmembranepermeableinhibitordibenzoxepinederivative AT saayisha pesmolecularstructurespectroscopicftirftramanelectronicuvvishomolumoquantumchemicalandbiologicaldockingstudiesonapotentmembranepermeableinhibitordibenzoxepinederivative AT sjanani pesmolecularstructurespectroscopicftirftramanelectronicuvvishomolumoquantumchemicalandbiologicaldockingstudiesonapotentmembranepermeableinhibitordibenzoxepinederivative |
_version_ |
1724592979992117248 |