Table 4 Re-docking validation for fragment docking using AutoDock.

Molecular fragment	Binding energy (K cal/ mol)		Number of H-bonds	Amino acid
Molecular fragment	Docking	Re-docking	Number of H-bonds	Amino acid
Cm	−6.1	−6.1	2	VAL78
Cm	−6.1	−6.1	2	THR217
3a	−5.35	−5.4	1	ASP34
3b	−5.46	−5.46	2	ASP214
3b	−5.46	−5.46	2	SER79
3c	−4.9	−5	2	PHE 16
3c	−4.9	−5	2	ASP303
3d	−4.9	−4.9	2	VAL78
3d	−4.9	−4.9	2	SER79
3f	−5.8	−5.76	2	ASP214
3f	−5.8	−5.76	2	SER79
3g	−5.2	−5.2	2	GLY216
3g	−5.2	−5.2	2	SER218
3h	−5.23	−5.23	2	SER79
3h	−5.23	−5.23	2	ASP214
3i	−4.71	−4.7	2	VAL78
3i	−4.71	−4.7	2	ASP34
3j	−5.39	−5.39	1	VAL78

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