Synergistic Effects of Clopidogrel and Fufang Danshen Dripping Pills by Modulation of the Metabolism Target and Pharmacokinetics

Table 3

The first 20 molecules that may potentially inhibit human liver carboxylesterase 1.

Title	G-ecoul	G-evdw	G-rewards	G-lipo	G-score	D-score
Tanshinone II A	−0.226	−30.403	−2.828	−4.043	−8.425	−8.425
Tanshinone II B	−1.996	−23.985	−2.596	−4.302	−8.362	−8.362
Delta 1-dehydrotanshinone	−0.195	−26.734	−2.770	−4.178	−8.315	−8.315
Cryptoacetalide	−0.889	−30.915	−2.591	−4.016	−8.286	−8.286
Tanshindiol A	−9.730	−17.620	−2.437	−3.678	−8.265	−8.265
Hydroxytanshinone II A	−5.205	−19.674	−2.381	−4.118	−8.264	−8.264
zeta-Cadinene	−7.670	−15.187	−2.250	−3.689	−8.169	−8.169
Nortanshinone	−0.701	−31.512	−3.257	−3.227	−8.165	−8.165
Salvinone	−0.807	−26.017	−2.179	−4.488	−8.088	−8.088
Epidanshenspiroketallactone	−1.332	−26.315	−2.255	−4.273	−8.069	−8.069
Isotanshinone II	−0.421	−25.454	−2.642	−4.014	−7.992	−7.992
Tanshinone I	0.083	−28.932	−2.664	−3.877	−7.975	−7.975
Danshexinkum C	−0.538	−34.893	−2.533	−3.607	−7.966	−7.966
Tanshinlactone	−0.707	−25.399	−2.084	−4.452	−7.912	−7.912
Tanshindiol B	−3.723	−20.496	−2.455	−3.869	−7.907	−7.907
Miltirone	−0.379	−26.509	−2.599	−3.805	−7.786	−7.786
3α-Hydroxytanshinone II A	−1.566	−20.607	−2.409	−4.084	−7.758	−7.758
Dihydrotanshinlactone	0.284	−28.718	−1.939	−4.303	−7.636	−7.636
Epidanshenspiroketallactone II	−2.382	−25.089	−2.226	−3.710	−7.633	−7.633
Dihydroisotanshinone I	−1.448	−24.575	−2.432	−3.622	−7.631	−7.631

G-ecoul: Coulomb energy; G-evdw: Van der Waals energy; G-rewards: various rewards or penalty terms; G-lipo: lipophilic contact plus phobic attractive term in the glide score; G-score: glide score; D-score: docking score, including all additional terms.