New solid phase methodology for the synthesis of biscoumarin derivatives: experimental and in silico approaches

BMC Chemistry

Table 4 Docking scores and interactions of compounds against α-glucosidase

Compound	ChemScore value	Interactions with key residue
1	29.49	Asp404, Phe525, Arg600, Phe649, Leu650, Leu678
2	23.05	Trp376, Trp481, Leu650, Leu677, Leu678
3	17.56	Ala284, Trp376, Trp618, Phe649, Leu650
4	25.51	Trp376, Asp404, Trp481, Asp518, Met519, Phe525, Asp616, Phe649, Leu650, Leu677, Leu678
5	18.54	Trp481, Leu650, Leu677, Leu678
6	20.35	Trp376, Trp481, Phe649, Leu650, Leu678
7	22.92	Trp481, Phe649, Leu650, Ser676, Leu677, Leu678
8	24.63	Trp376, Trp481, Phe649, Leu650, Leu677
9	23.41	Trp376, Phe649, Leu650, Leu678
10	24.05	Asp282, Ala284, Ala555, Asp616, Trp618, Leu650
11	18.74	Trp376, Phe649, Leu650
12	24.06	Trp376, Trp481, Phe649, Leu650, Ser676, Leu677, Leu678
13	21.89	Trp376, Arg411, Trp481, Phe649, Leu650 Leu677, Leu678
14	22.26	Trp376, Trp481, Phe649, Leu650, Ser676, Leu677, Leu678

The predicted binding pose of top-ranked docked compounds was presented in Fig. 7. All the residues involved in molecular interaction are shown in stick form and colored by atom types in which carbon is depicted in orange and oxygen in red

ISSN: 2661-801X