Synthesis, computational studies and antioxidant activity of some 3-(2-alkylamino-4-aminothiazole-5-oyl) pyridines

A series of thiazoloylpyridine derivatives has been synthesized and analyzed to confirm the structure of the product using IR, 1H and 13C NMR, mass spectra and analytical data. Optimized structural and electronic parameters of all the compounds have been calculated by using B3LYP/ 6-31G basis set. The Mulliken charges of all atoms have been evaluated. The calculated IR spectrum has been analyzed by comparing the experimental IR. All the synthesized compounds have been examined for antioxidant activities. The antioxidant activity of 3-(2-alkylamino-4-aminothiazol -5-oyl)pyridines have been analyzed using DPPH radical scavenging assay. The compounds 6a and 6b possess higher radical scavenging activity.

Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives

Electronic structure of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives are investigated theoretically using B3LYB/6-31G (d,p) method. The energy gap between HOMO-LUMO and several thermodynamic properties in the ground state are calculated by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G basis sets. A series of pyridinyl thiazoles were synthesized and characterized. The molecular docking studies were done using PyRx virtual screening tool in the active site of Hepg-2 (PDB code 4mmh) to study the hydrogen bonding interaction of these analogs. ADME properties and the hydrophobicity are found to be critical for activity. It is observed that all the synthesized compounds can be used orally as good drug candidates and the docking scores are comparable to the standard compounds. The compound C3 is found to have the highest activity against the cancer (PDB code: 4mmh)  protein.

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

620-626The 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

Synthesis, computational studies and antioxidant activity of some 3-(2-alkylamino-4-aminothiazole-5-oyl)pyridines

605-610A series of thiazoloylpyridine derivatives has been synthesized and analyzed to confirm the structure of the product using IR, 1H and 13C NMR, mass spectra and analytical data. Optimized structural and electronic parameters of all the compounds have been calculated by using B3LYP/ 6-31G basis set. The Mulliken charges of all atoms have been evaluated. The calculated IR spectrum has been analyzed by comparing the experimental IR. All the synthesized compounds have been examined for antioxidant activities. The antioxidant activity of 3-(2-alkylamino-4-aminothiazol -5-oyl)pyridines have been analyzed using DPPH radical scavenging assay. The compounds 6a and 6b possess higher radical scavenging activity

Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives

999-1006Electronic structure of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives are investigated theoretically using B3LYB/6-31G (d,p) method. The energy gap between HOMO-LUMO and several thermodynamic properties in the ground state are calculated by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G basis sets. A series of pyridinyl thiazoles were synthesized and characterized. The molecular docking studies were done using PyRx virtual screening tool in the active site of Hepg-2 (PDB code 4mmh) to study the hydrogen bonding interaction of these analogs. ADME properties and the hydrophobicity are found to be critical for activity. It is observed that all the synthesized compounds can be used orally as good drug candidates and the docking scores are comparable to the standard compounds. The compound C3 is found to have the highest activity against the cancer (PDB code: 4mmh) protein

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

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

Geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles by means of theoretical method

1063-1066The geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles have been computed theoretically using the Gaussian 09W package of program using B3LYP/6-31G level of theory. The calculated geometrical parameters of 2-arylamino-4-(3-coumarinyl)thiazoles are comparable with the values reported for compounds of similar structure. Optimization reveals that the geometrical parameters are based on the size of the atom, bonding nature and charge transfer. The calculated MOs are supportive to establish the collective electronic properties of the optimized compounds. However, energy gap is an indicator of chemical reactivity, kinetic stability and polarizability