Table 2.

In silico docking results of sesquiterpene metabolites with hDHFR (PDB: 1KMV) compared to the reference inhibitor SRI-9662.

Compounds	PubChem CID/ChemSpider ID	XP gscore	glide gscore	Prime Energy
34	11744241	−12.431	−12.431	−7441.3
28	50994611	−11.502	−11.502	−7452.5
44	31130045 *	−10.62	−10.62	−7460.7
Ref_ SRI-9662		−10.432	−10.432	−7788.8
51	21681043	−9.874	−9.874	−7489.4
61	71726095	−9.71	−9.71	−7448.6
50	-	−9.598	−9.598	−7483.7
84	10369050 *	−9.341	−9.341	−7458.4
65	50994610	−8.932	−8.932	−7475
36	-	−8.884	−8.884	−7459.1
30	101245402	−8.755	−8.755	−7453.3
15	10361056	−8.705	−8.705	−7455.7
3	30770979 *	−8.592	−8.592	−7465.9
14	495021	−8.494	−8.494	−7475.6
52	21589795	−8.42	−8.42	−7522.7
41	457734	−8.407	−8.407	−7399.1
85	64063250 *	−8.358	−8.358	−7467.9
56	-	−8.288	−8.288	−7546.5
2	21727418	−8.256	−8.256	−7465.1
42	10071409	−8.154	−8.154	−7385.6
18	24691897	−7.953	−7.953	−7447.5
82	132498497	−7.949	−7.949	−7431.7
80	-	−7.881	−7.881	−7569.4
64	10067895	−7.876	−7.876	−7478.7
60	10316629 *	−7.867	−7.867	−7472.2
16	24905924	−7.836	−7.836	−7444.7
55	-	−7.825	−7.825	−7459.6
35	14286425	−7.816	−7.816	−7435.1
17	27023531	−7.794	−7.794	−7421.4
13	14526059	−7.711	−7.711	−7477.8
31	-	−7.711	−7.711	−7426.8
43	24710044 *	−7.59	−7.59	−7373.1
57	-	−7.58	−7.58	−7511.6
48	101605919	−7.56	−7.56	−7499.8
49	9885835	−7.56	−7.56	−7499.8
1	72291	−7.5	−7.5	−7460.7
40	457733	−7.368	−7.368	−7374.2
63	102015226	−7.335	−7.335	−7514
38	44188455	−7.31	−7.31	−7446.5
39	-	−7.211	−7.211	−7435.4
33	21727419	−7.208	−7.208	−7445.6
23	-	−7.147	−7.147	−7460.2
62	189164	−7.136	−7.136	−7520.3
79	-	−7.116	−7.116	−7556.1
22	23424798	−7.071	−7.071	−7443
21	25211413	−7.062	−7.062	−7463.5
6	-	−6.942	−6.942	−7423.3
83	132498496	−6.719	−6.719	−7459.3
25	3081931	−6.583	−6.583	−7467.6
26	10617363	−6.567	−6.567	−7469.5
77	-	−6.54	−6.54	−7545.1
78	-	−6.316	−6.316	−7553.1
76	11811553	−6.303	−6.303	−7523.8
54	-	−6.274	−6.274	−7479.5
5	10915278	−6.194	−6.194	−7435.8
53	9977451	−6.145	−6.145	−7486.6
9	12972982	−6.101	−6.101	−7439
70	65790999 *	−6.055	−6.055	−7459.8
29	50994612	−5.927	−5.927	−7442
32	10313302 *	−5.704	−5.704	−7450.8
4	11035675	−5.579	−5.579	−7423.7
20	27023533 *	−5.371	−5.371	−7440.4
24	-	−5.314	−5.314	−7422.7
75	11090757	−5.228	−5.228	−7534.9
7	12972980	−5.134	−5.134	−7462.2
81	102284910	−5.034	−5.034	−7436.4
10	637868	−4.462	−4.462	−7442.6
37	73930387 *	−4.239	−4.239	−7446.9
45	132606991	−3.689	−3.689	−7417.7
12	10066979	−3.676	−3.676	−7363
46	132606990	−3.433	−3.433	−7414.9
47	107805883 *	−3.308	−3.308	−7429.9
27	132578684	−3.139	−3.139	−7406.7
8	12972981	−3.13	−3.13	−7439.4
58	10316627 *	−2.619	−2.619	−7455.7
73	10873154	−2.199	−2.199	−7530
74	11014966	−0.852	−0.852	−7471.3
72	-	−0.122	−0.122	−7578.1
71	54729714	0.84	0.84	−7579.9

* ChemSpider ID.