DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Table 7

Protein-Chrom-D contact interaction profile analysis. The energy values are given in kcal.mol⁻¹.

Chrom-D-1B41	H-M	H-S	H-S	H-S	V-M	V-S
	GLY	TYR	SER	TYR	TRP	TRP
	122	24	203	337	86	86
	−3.5	−2.5	−2.5	−2.5	−4.2	−19.2
	V-M	V-S	V-S	V-S	V-S	V-S
	GLY	SER	PHE	TYR	TYR	HIS
	121	125	297	337	341	447
	−10.7	−4.4	−4.9	−13.9	−6.0	−5.0
Total energy	−123.0
Chrom-D-1EVE	H-S	H-S	V-S	V-M	V-M	V-S
	GLU	SER	TRP	GLY	GLY	TYR
	199	200	84	117	118	121
	−3.5	−5.9	−13.6	−6.7	−11.9	−5.0
	V-S	V-S	V-S	V-S	V-S
	PHE	PHE	PHE	TYR	HIS
	290	330	331	334	440
	−4.3	−13.8	−10.8	−7.6	−8.4
Total energy	−116.2
	H-S	H-M	V-M	V-S	V-M	V-S
	SER	HIS	TRP	TRP	GLY	TYR
	125	447	86	86	121	124
	−3.9	−3.5	−6.1	−34.0	−4.7	−4.7
	V-S	V-S
	TYR	HIS
	337	447
	−11.2	−8.4
Total energy	−115.1