Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

Sakthivel, S.; Alagesan, T.; Muthu, S.; Abraham, Christina Susan; Geetha, E.

doi:10.1016/j.molstruc.2017.12.024

Cited by 81 publications

(15 citation statements)

References 38 publications

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“…The PED contribution is 63%.The other bending vibrations (HNP, HCN, CCC, HCO, CNP and NPO) were observed for the CYC molecule and furthermore the torsion vibrations of CCCl, HCCN, HCCC, CCOH, CCCC, HCNP, and HCCH were also noticed in the CYC molecule. All the vibrations of CYC were processed and the observed values are in positive concurrence with the experimental values[33,34,35].…”

supporting

confidence: 68%

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

Govindammal

Prasath

2020

Heliyon

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The Cyclophosphamide (CYC) is used as an anti cancer agent. It is chemically known as (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide. The vibrational assignments survey of the CYC was implemented by employing FT-IR and FT-Raman spectroscopic investigation and the results are compared with theoretical features. The optimized geometrical parameters, IR intensity and Raman Activity of the vibrational bands of CYC were determined from the B3LYP functional with 6–311++G (d, p) level of theory. In the current work, quantum chemical calculations were adopted to contemplate the vibrational assignments of CYC and the outcomes are compared with experimental findings. Molecular Electrostatic Potential (MEP) and HOMO-LUMO energies are very effective in the examination of charge transfer and distribution of the molecular structure. The molecular orbital contributions were evaluated by using the Total Density of States (TDOS). The analysis of Natural Bond Orbital (NBO), Mulliken population and Fukui function studies were done. Intermolecular interaction of the title compound was examined through Hirshfeld surface analysis. The evaluation of drug-likeness was accomplished in accordance with Lipinski's Rule of Five and molecular descriptors were utilized to predict the ADMET profiles of the CYC molecule. The recent research studies reports that the structural and bio-activity of the CYC was affirmed by the docking analysis of CYC with protein PI3K/AKT inhibitor, it acts as anti-lung cancer agent.

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supporting

confidence: 68%

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

Govindammal

Prasath

2020

Heliyon

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“…OCCC out bands are recorded 630 cm −1 for FT-IR and 657, cm −1 for FT-Raman. All the vibrations of 7B3M5D were prepared and the detected values are in good agreement with the experimental values [ 26 ].…”

Section: Resultsmentioning

confidence: 55%

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

Govindammal

Prasath

Kamaraj

et al. 2021

Heliyon

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The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtained in the title compound. Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6–311++G (d,p) level of theory. The HOMO-LUMO, MEP, and Fukui function analysis has been used to elucidate the information regarding charge transfer within the molecule. The stabilization energy and charge delocalization of the 7B3M5D were performed by NBO analysis. This article assesses that the title compound act as a potential inhibitor of the PI3K/AKT inhibitor through in silico studies, like molecular docking, molecular dynamics (MD), ADMET prediction and also this molecule obeys Lipinski's rule of five. 7B3M5D was docked effectively in the active site of PI3K/AKT inhibitor.

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“…When the difference energy between HOMO-LUMO is high, it indicates that we are in presence of a hard molecule, otherwise, if the difference is minor, we have an soft molecule [25]. Molecular stability and hardness are inversely linked.…”

Section: 4electronics Properties and Energy Analysismentioning

confidence: 99%

“…These mathematical relations above are used by other authors in previous works[17][18][19][20][21][22][23][24][25][26][27][28] …”

mentioning

confidence: 99%

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzanamine

Mveme

Nya

Ejuh

et al. 2021

Preprint

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In the present study, we theoretically determine the optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of new materials from the conjugated polymer poly (3,4-ethylenedioxythiophene) (PEDOT) doped with halogens (Fluorine and Chlorine) combined with the organic semiconductor 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzamine (DATVB). The molecular geometry of the ground state, the optoelectronics and electronics parameters have been calculated by combining the 6-311++G (d, p) basis set with functionals of the density functional theory (DFT). The functionals B3LYP and the CAM-B3LYP have been used for NLO parameters. The energy gaps obtains for all the compounds are less than 3.0 eV. These results clearly show that PEDOT and its derivatives can be considerated as good semiconductors. They can be tested for use in the manufacture of organic solar cells (OSC) and organic light emitting diodes (OLED). The first order hyperpolarisabilities of these PEDOT hybrid compounds are much higher than those of the reference compound for NLO applications, namely para-nitroaniline (p-NA), which opens up a new field of application of PEDOT in NLO devices. The thermodynamic parameters such as the zero point vibrational energy (ZPVE), the enthalpy (H), the heat capacity at constant volume (Cv), the entropy (S) and the free energy (G) have been calculated and reported herein.

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Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

Cited by 81 publications

References 38 publications

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzanamine

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