Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor

The structural and biological mechanism of a drug material was investigated by spectroscopic techniques and molecular modeling methods. The experimental spectroscopic techniques, namely Fourier Transform Infrared and Fourier Transform Raman spectroscopies are recorded for the structural confirmation...

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Bibliographic Details
Published in:Spectroscopy letters 2021-09, Vol.54 (8), p.590-606
Main Authors: Vijayakumari, G., Iyandurai, N., Muthu, S., Asif, Fazilath Basha, Raja, M., Thamarai, A.
Format: Article
Language:English
Subjects:
Charge transfer
Density functional theory
Energy levels
Fourier transform Raman
Fourier transforms
Fukui functions
Infrared analysis
Kinases
molecular docking
Molecular interactions
natural bond orbital's
Raman spectra
Solvation
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Summary:The structural and biological mechanism of a drug material was investigated by spectroscopic techniques and molecular modeling methods. The experimental spectroscopic techniques, namely Fourier Transform Infrared and Fourier Transform Raman spectroscopies are recorded for the structural confirmation and were also compared with computed values. The stability of the compound, the intermolecular and intra molecular interactions is studied using the density functional theory tool Gaussian 16 W. The optimized molecular geometry, vibrational wavenumbers, infrared intensities, and Raman scattering activities are calculated. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. The Time dependent-Density functional theory is used to evaluate the excitations between different energy levels, the interpretation which affords good information about D-(-)-alpha-Phenylglycine's electronic properties with different solvation effects. Reactive sites were also analyzed using topological studies. To explore the biological activities docking studies of D-(-)-alpha-Phenylglycine is performed with Prolactinoma and hyperprolactinemia diseases.
ISSN:0038-7010
1532-2289
DOI:10.1080/00387010.2021.1966474