Fig 1.
Previous and present works of thiazolo[3,2-a]pyridine synthesis.
Fig 2.
Synthesis of thiazolo[3,2-a] pyridine-6,8-dicarbonitrile derivatives.
Table 1.
Optimizing reaction condition for 4a.
Table 2.
Synthesizing 4a-j derivatives.
Fig 3.
Possible mechanism for synthesizing 4a.
Table 3.
Binding affinity, and interaction modes compounds (4a–j) against α-amylase.
Fig 4.
The 3D and 2D binding modes of 4e in the active pocket of α-amylase.
Fig 5.
RMSD values of the protein and ligand during 100 ns MD simulation.
Fig 6.
RMSF plot for Cα of α-amylase residues in compound 4e-α-amylase complex.
Fig 7.
A: Schematic of detailed ligand atom interactions with the protein residues. B: Protein–ligand contacts.
Fig 8.
Contact points of 4e and amino acids of the α-amylase binding site during the whole simulation trajectory.
Fig 9.
Ligand properties demonstrated by RMSD, rGyr, intraHB, MolSA SASA, PSA.
Table 4.
Physicochemical, pharmacokinetics, and medicinal chemistry properties of the compounds (4a–j).
Table 5.
ADMET profile of the compounds (4a–j).