A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors

Ugbe, Fabian Audu; Shallangwa, Gideon Adamu; Uzairu, Adamu; Abdulkadir, Ibrahim

doi:10.1186/s42269-022-00874-1

Bulletin of the National Research Centre

Table 10 Open3DAlign scores, observed pIC₅₀, predicted pIC_50, and residuals for FFDSEL and UVEPLS CoMFA models

From: A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors

Comp. ID	pIC₅₀	O3A_Score	CoMFA (FFDSEL)		CoMFA (UVEPLS)
Comp. ID	pIC₅₀	O3A_Score	Pred. pIC₅₀	Residual	Pred. pIC₅₀	Residual
1*	4.745	5513.18	5.118	− 0.373	5.052	− 0.307
2	4.886	5615.18	4.852	0.034	4.850	0.036
3	4.921	5719.81	4.951	− 0.030	4.938	− 0.017
4*	6.000	6084.29	5.824	0.176	5.787	0.213
5*	4.886	6101.02	5.809	− 0.923	5.773	− 0.887
6	5.854	5927.51	5.824	0.030	5.851	0.003
7	5.921	5540.74	5.851	0.070	5.827	0.094
8	5.770	5693.62	5.780	− 0.010	5.815	− 0.045
9	5.886	5578.15	5.796	0.090	5.836	0.05
10	5.678	5906.85	5.683	− 0.005	5.721	− 0.043
11	5.658	5858.38	5.631	0.027	5.657	0.001
12	5.721	5580.25	5.709	0.012	5.742	− 0.021
13	6.013	5788.80	5.968	0.045	5.971	0.042
14	5.824	5674.69	5.934	− 0.110	5.924	− 0.100
15	6.137	6165.71	6.149	− 0.012	6.123	0.014
16	6.237	6197.31	6.249	− 0.012	6.211	0.026
17	5.585	6323.30	5.707	− 0.122	5.675	− 0.090
18	6.004	6367.39	6.035	− 0.031	6.023	− 0.019
19	6.086	6399.99	6.019	0.067	5.973	0.113
20	6.222	6436.15	6.236	− 0.014	6.217	0.005
21	6.481	6529.21	6.462	0.019	6.434	0.047
22*	6.538	6500.79	6.638	− 0.100	6.612	− 0.074
23*	5.658	6036.83	6.419	− 0.761	6.293	− 0.635
24	5.824	6180.15	5.792	0.032	5.809	0.015
25*	5.921	6013.88	6.357	− 0.436	6.242	− 0.321
26*	6.824	6174.96	5.922	0.902	5.950	0.874
27*	5.523	6049.77	5.651	− 0.128	5.576	− 0.053
28*	5.854	6068.11	5.944	− 0.090	5.854	0.000
29	5.921	6104.10	5.912	0.009	5.918	0.003
30	6.161	5782.03	6.205	− 0.044	6.137	0.024
31	6.337	6574.15	6.398	− 0.061	6.422	− 0.085
32*	6.108	6594.08	6.406	− 0.298	6.435	− 0.327
33	6.721	6455.52	6.637	0.084	6.699	0.022
34*	6.114	6579.92	6.734	− 0.620	6.782	− 0.668
35	6.027	5796.79	6.112	− 0.085	6.050	− 0.023
36	6.310	6137.54	6.292	0.018	6.359	− 0.049

O3A—Open3DAlign

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