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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 Synthesis, quantification, dft Calculation and molecular docking of (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone
 
Creator Shahana, Fathima M
Yardily, A
 
Subject Density functional theory
Molecular modelling
Mulliken atomic charges
Natural bond orbital analysis
 
Description 606-612
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.
 
Date 2020-09-30T05:27:08Z
2020-09-30T05:27:08Z
2020-10
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/55363
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.57(5) [October 2020]