Design of Glucagon-Like Peptide-1 Receptor Agonist for Diabetes Mellitus from Traditional Chinese Medicine

Table 1

Top 10 candidates of scoring function based on TCM Database@Taiwan screening.

Name	-PLP2	-PLP1	-PMF
Wenyujinoside	81.72	79.95	165.82
28-Deglucosylchikusetsusaponin IV	70.99	66.94	149.93
(6aR_11aR)-9_10-Dimethoxypterocarpan-3-O-beta-D-glucoside	70.59	71.5	165.58
Formononetin-7-O-beta-D-glucoside	70.39	71.07	156.71
(3R_5S)-3-Acetoxy-5-hydroxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptane	70.09	68.57	158.18
Alpha-caryophyllene	70.05	73.91	162.77
Ononin	70.03	73.04	157.81
(5S)-5-Acetoxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one	68.63	72.86	152.6
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)7-(4_5-dihydroxy-3-methoxyphenyl)-3-	67.31	61.05	152.3
3-O-(2_E_4_Z)-decadienoylingenol	66.07	65.93	173.24
GLP1	64.52	56.19	152.39

PLP: piecewise linear potentials. PMF: potential of mean force.