Rhodanine-3-acetic acid based meta and para phenyl substituted novel derivatives: Synthesis, structural characterization and DFT study

被引:0
|
作者
Singh, Varinder [1 ]
Sharma, Neha [2 ]
Malik, Ashok Kumar [3 ]
Kaur, Sandeep [4 ]
机构
[1] RIMT Univ, Dept Chem, Mandi Gobindgarh, Punjab, India
[2] Mulatni Mal Modi Coll, Dept Chem, Patiala, Punjab, India
[3] Punjabi Univ, Dept Chem, Patiala, Punjab, India
[4] RIMT Univ, Dept Phys, Mandi Gobindgarh, Punjab, Pakistan
关键词
Rhodanine-3-acetic acid; Benzoxazole; DFT study; HOMO-LUMO; alpha-amylase; MOLECULAR DOCKING; ALPHA-AMYLASE; INHIBITORS; AGENTS; DISCOVERY;
D O I
10.1016/j.molstruc.2023.136459
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
{(5Z)-5-[3-(1,3-benzoxazol-2-yl)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid and {(5Z)-5-[4(1,3-benzoxazol-2-yl)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl} acetic acid two novel derivatives have been synthesized in good yields as pure products using Knoevenagel condensation and characterized through 1HNMR and C-13-NMR spectroscopic techniques. A DFT study has been performed to compare the experimental and theoretical results and to calculate different thermodynamic parameters. A strong correlation has been found between both experimental and theoretical parameters. Their ability to inhibit alpha-amylase was also examined in an in vitro investigation, particularly by calculating the percentage inhibition.
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页数:6
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