Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

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

doi:10.1186/s42269-022-00779-z

Bulletin of the National Research Centre

Table 6 Calculated descriptors, experimental pIC₅₀, predicted pIC₅₀ and residuals of the maleimides

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Comp ID	ATSC6v	GATS5c	SpMin8_Bhs	LOBMIN	Exp. pIC₅₀	Pred. pIC₅₀	Residuals
*1	− 0.87061	0.807177	0.487764	2.99E − 302	6.2821	6.5850	− 0.3029
*2	68.11814	0.850080	0.247823	2.956504	5.6670	5.8008	− 0.1338
3	3.519155	0.802467	0.125168	3.229268	6.2168	5.9548	0.26203
4	14.31615	0.743074	0.317457	3.923050	5.8894	5.7134	0.17596
5	20.85557	0.695707	0.702430	5.417251	5.0795	5.0522	0.02731
6	− 281.902	0.789288	0.174618	2.131400	6.3692	6.3870	− 0.0178
7	335.0083	0.749431	0.246926	2.679580	6.2916	5.9821	0.30943
8	− 1.64535	1.087869	0.744944	0.000000	5.7762	5.7657	0.01060
9	− 523.742	0.935578	0.138658	1.345829	6.3037	6.4380	− 0.1343
*10	− 1824.44	1.039158	0.371490	1.032339	6.4573	6.6796	− 0.2224
11	− 472.640	1.186918	0.022460	1.637375	5.8384	5.8878	− 0.0494
12	17.12542	0.945125	0.485891	2.646233	5.3666	5.5092	− 0.1425
*13	155.7281	1.022659	0.090320	1.631637	5.5403	5.9109	− 0.3706
*14	602.2820	1.051403	0.315048	2.086024	5.2466	5.3322	− 0.0856
*15	− 1714.91	1.217162	0.612817	1.142319	5.6458	6.0140	− 0.3682
16	− 835.324	1.390670	0.180784	1.827930	5.3367	5.4195	− 0.0828
*17	− 652.101	0.995548	0.564835	2.629568	5.6744	5.6318	0.04262
18	− 101.100	0.875543	0.360434	2.967507	5.5602	5.7221	− 0.1619
19	− 61.4039	0.756412	0.294463	3.442068	5.7631	5.8777	− 0.1146
*20	199.6291	0.852694	0.115018	3.836036	5.2167	5.5924	− 0.3757
21	144.0129	0.767797	0.229505	2.425906	5.8515	6.1149	− 0.2634
22	− 267.907	0.769120	0.455067	3.071717	5.8588	5.9138	− 0.0550
23	− 180.781	0.849008	0.25338	3.07202	5.6709	5.8734	− 0.2026
24	779.8424	0.988572	0.172124	1.225518	5.7783	5.7612	0.01713
25	− 728.677	1.038058	0.352118	1.159004	6.3605	6.1823	0.17821
26	− 956.98	1.178622	0.052329	1.69209	6.2807	6.0763	0.20442
27	− 664.409	1.183124	0.53361	1.5443	5.713	5.5772	0.13585
28	− 956.98	1.178622	0.052329	1.69209	5.9797	6.0763	− 0.0966

^*Test set compound

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