Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types

Table 4

Values of the selected descriptors and the observed/predicted log IC₅₀ values.

N	EHOMO	E	Er	T	SB	CT	Log IC50	MLR	ANN	CV (LOO)
1	5.496	−46195.5	66,323.4	−1.509	0.463	1170.7	1.958	1.730	1.993	1.901
2	5.447	−47264.9	68,848	−1.354	0.485	1179.5	1.496	1.763	1.547	1.638
3	5.848	−40538.9	52,297.9	−5.165	0.098	1107.9	2.367	2.393	2.343	2.363
4	5.531	−44182.8	63,712.2	−0.391	0.397	1134.3	1.701	1.777	1.575	1.815
6	5.459	−47265	69,290.9	−1.482	0.484	1179.5	1.915	1.744	1.849	1.730
7	5.41	−48334.4	71,918.9	−1.405	0.505	1189.3	1.405	1.754	1.408	1.434
8	5.764	−41608.5	55,210.6	−4.728	0.12	1115.3	2.368	2.358	2.381	2.328
10	5.709	−43113.3	58,873.4	−1.405	0.505	1189.3	1.422	1.268	1.421	1.452
11	5.385	−51945.2	86,354.4	1.319	0.73	1176.1	2.418	1.842	2.308	1.915
12	5.347	−53014.6	88,771.4	1.425	0.753	1188.6	1.611	1.877	1.704	1.824
13	5.426	−49932.6	83,218.3	2.558	0.664	1143.3	1.902	1.940	1.961	1.947
14	5.574	−47793.5	74,926.6	−1.955	0.53	1119.3	1.927	1.985	1.942	2.093
16	5.465	−46288.2	74,260.7	9.347	0.874	1098.8	1.623	1.708	1.591	1.632
17	5.391	−55513.4	103,363.9	−4.042	0.744	1153.3	1.817	1.399	1.743	1.554
18	5.394	−52431.4	97,285.7	−4.294	0.685	1107.7	1.167	1.003	1.148	1.088
19	5.483	−50292.4	88,485.6	−7.332	0.519	1079.5	1.201	1.291	1.260	1.246
21	5.351	−56489.4	105,348.6	−2.732	0.826	1157.2	1.346	1.448	1.253	1.517
22	5.475	−53407.4	97,851.6	−2.68	0.753	1111.5	1.473	1.563	1.516	1.606
23	5.547	−51268.4	88,785.8	−6.024	0.603	1083.3	1.595	1.727	1.723	1.780
24	5.675	−52305	94,806.5	−6.472	0.736	1103	1.001	1.386	0.984	0.970
25	5.363	−55420	102,004.1	−2.701	0.801	1142.4	1.683	1.460	1.661	1.506
26	5.28	−56582.9	108,704.5	−4.016	0.768	1169.1	0.719	0.989	0.737	0.847
28	5.461	−51361.9	92,126.6	−7.315	0.544	1093.1	1.194	1.246	1.194	1.199
29	5.574	−52398.5	97,419.4	−7.874	0.675	1111.5	0.96	0.921	1.027	1.146
30	5.425	−57558.9	107,184.7	−2.663	0.849	1173	1.717	1.786	1.669	1.630
31	5.438	−54476.9	101,111	−2.977	0.787	1127.1	1.605	1.419	1.593	1.525
32	5.538	−52337.9	92,059.3	−6.003	0.626	1096.9	2.215	1.751	2.098	1.777
34	5.371	−56489.5	105,092	−2.767	0.822	1157.2	1.252	1.528	1.429	1.600