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

M, Fathima Shahana ; A, Yardily


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.


Density functional theory; Molecular modelling; Mulliken atomic charges; Natural bond orbital analysis

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