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Synthesis, characterization, dft calculation, docking studies, antioxidant and anticancer activities of some 3-(2-alkylaminothiazol-5-oyl)pyridines

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Title Statement Synthesis, characterization, dft calculation, docking studies, antioxidant and anticancer activities of some 3-(2-alkylaminothiazol-5-oyl)pyridines
 
Added Entry - Uncontrolled Name S, Mahil Rani; Manonmaniam Sundaranar University, Tirunelveli.
Rose, S Viola
Fen Reji, TF Abbs
Rose, S Viola
Fen Reji, TF Abbs
 
Uncontrolled Index Term B3LYP; DFT; Concentration; Decarboxylation; Electronic; Pyridinyl; Pyridines
 
Summary, etc. The 3-(2-alkylaminothiazol-5-oyl)pyridines were synthesized and characterized by different physicochemical techniques such as IR, 1H NMR, MS, electronic parameters etc. Geometrical and electronic properties of 3-(2-alkylaminothiazol-5-oyl)pyridines derivatives was computed theoretically using B3LYP /6-31G (d, p) basis sets. The energy gap between HOMO and LUMO explained the charge transfer within the molecule. The optimized structures of all the derived compound shows that in-plane and out of a plane in the molecule. All the compounds exhibited good docking scores against 4mmh liver cancer. The antioxidant study also evaluated excellent IC50 value. It shows the best inhibitory concentration against breast cancer. Among the 3-(2-alkylaminothiazol-5-oyl)pyridines, compound 6a was highly active on the MDA-MB-231 breast cancer cell line.
 
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/33032
 
Data Source Entry Indian Journal of Biochemistry and Biophysics (IJBB); IJBB Vol.57(5) [October 2020]
 
Language Note en