Synthesis, Antimicrobial Studies, and Molecular Docking Simulation of Novel Pyran, Pyrazole, and Pyranopyrazole Derivatives

Table 2

Binding free energies, hydrogen bonds, number of interactions of the closest residues and the docked synthesized compounds into the binding site of tyrosyl-tRNA synthetase.

Compound	Estimated free binding energy (kcal/mol)	H-bonds (HBs)	Number of interactions between the amino acids and the docked compounds into the binding site
2b	−8.05	5	10
2d	−8.43	5	10
2a	−6.63	4	9
2c	−6.86	4	8
4b	−9.28	2	15
4d	−7.71	3	15
3a	−9.93	1	10
3b	−10.31	2	12
4a	−9.76	7	12
4c	−9.94	7	13
3c	−9.51	2	10
3d	−10.28	3	17
4e	−8.88	4	12
4f	−9.34	4	12
4g	−9.26	5	11
4h	−5.79	4	15