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Synthesis, Quantification, DFT Calculation and Molecular Docking of (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone

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Title Statement Synthesis, Quantification, DFT Calculation and Molecular Docking of (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone
 
Added Entry - Uncontrolled Name M, Fathima Shahana
A, Yardily
 
Uncontrolled Index Term Density functional theory; Molecular modelling; Mulliken atomic charges; Natural bond orbital analysis
 
Summary, etc. In this study, the novel compound (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone was synthesized and structure of the compound was elucidated by FTIR, 1H NMR, 13C NMR, and High resolution mass spectrometric techniques. The compound was optimized with B3LYP-6-311+G (d, p) density functional theory method. Stability and intermolecular charge transfer have been analyzed by natural bond orbital analysis. Total energy levels of HOMO-LUMO orbitals, Mulliken atomic charges, and vibrational calculation were analyzed. Molecular docking was carried out to understand the antiviral activity, the pharmacokinetic behaviour and hydrogen bonding interaction of the analogue with the help Hex 8.0 software.
 
Publication, Distribution, Etc. Indian Journal of Biochemistry and Biophysics (IJBB)
2020-09-30 11:41:18
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJBB/article/view/33559
 
Data Source Entry Indian Journal of Biochemistry and Biophysics (IJBB); IJBB Vol.57(5) [October 2020]
 
Language Note en