Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Table 3

Molecular interactions between the chosen phytochemicals and the targeted receptor are tabulated in the docking score.

Compounds	Docking score (kcal/mol)	Interaction of the hydrogen bond	Interaction of the hydrophobic bond
7-Deacetyl-7-oxogedunin (CID-1886)	−8.9	Trp1200 (A) (3.34 Å) and Asp1229 (A) (3.13 Å)	Ser1204 (A), Glu1207 (A), Pro1231 (A), Gln1211 (A), Leu1213 (A), Phe1221 (A), Leu1228 (A), Try1227 (A), and Tyr1210 (A)
[1S, 2R, 4S, 10R, 11R, 16R)-6-(Furan-3-yl)-1,7,11,15-pentamethyl-5, 14-dioxo-3 oxapentacyclo [8.8.0.02, 4.02, 7.011, 16] octadec-12-en-18-yl] acetate (CID 122801)	−8.5	Asp1083 (A) (2.91 Å)	Val1010 (A), Gly1149 (A), Val1060 (A), Met1070 (A), Lys1030 (A), Met1139 (A), Asn1137 (A), Arg1136 (A), Gln1004 (A), Gly1082 (A), Gly1003 (A), and Leu1002 (A)
Vilasinin (CID 102090424)	−8.2	Lys1030 (A) (3.08 Å)	Ala1028 (A), Met1079 (A), Leu1078 (A), Met1039 (A), Val1010 (A), Leu1002 (A), Gly1082 (A), Gly1003 (A), Arg1136 (A), Asp1083 (A), Gln1004 (A), Asn1137 (A), Ser1006 (A), and Gly1005 (A)
Nimbidinin (CID 101306757)	−7.9	Asp1232 (A) (2.82 Å) and Glu1207 (A) (3.30 Å)	Pro1104 (A), Thr1203 (A), Asn1233 (A), Met1109 (A), Pro1235 (A), Pro1103 (A), Ser1204 (A), Leu1205 (A), and Pro1231 (A)
Nateglinide (CID 5311309)	−7.1	Met1079 (A) (2.94 Å)	Ala1029 (A), Lys1030 (A), Val1060 (A), Met1139 (A), Met1076 (A), Val1010 (A), Leu1002 (A), Asp1083 (A), Gly1083 (A), Gly1082 (A), and Leu1078 (A)