Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Abdullahi, Mustapha; Uzairu, Adamu; Shallangwa, Gideon Adamu; Mamza, Paul Andrew; Ibrahim, Muhammad Tukur

doi:10.1186/s43088-022-00280-6

Beni-Suef University Journal of Basic and Applied Sciences

Table 12 Molecular docking scores of the 1,3-thiazine derivatives

From: Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

S. No.	Score	rmsd_refine	E_conf	E_place	E_score1	E_refine	E_score2
1	− 6.4901	1.3386	− 122.1681	− 48.5505	− 9.4307	− 25.8249	− 6.4901
2	− 6.5735	1.8070	− 120.4932	− 70.4411	− 9.9137	− 33.2956	− 6.5735
3	− 6.3551	1.5179	− 150.6771	− 50.2391	− 10.2081	− 36.4173	− 6.3551
4	− 6.3290	1.6909	− 152.5328	− 77.3417	− 9.7922	− 33.5268	− 33.5268
5	− 5.8457	0.8892	− 149.0868	− 38.0634	− 9.2550	− 21.9753	− 5.8457
6	− 6.5115	1.3100	− 134.0408	− 71.9441	− 10.3233	− 20.1000	− 6.5115
7	− 6.6258	1.5226	− 121.8536	− 73.6325	− 9.7901	− 28.5852	− 6.6258
8	− 6.3074	2.6590	− 141.4917	− 32.7300	− 10.0024	− 31.0956	− 6.3074
9	− 6.5875	1.1095	− 164.7347	− 70.6521	− 9.4724	− 25.4637	− 6.5875
10	− 6.1763	1.9554	− 139.1840	− 50.2221	− 9.3584	− 28.1367	− 6.1763
11	− 6.2310	2.9689	− 154.7956	− 44.6518	− 9.9946	− 36.2267	− 6.2310
12	− 6.3392	1.7148	− 152.7194	− 51.0108	− 10.1836	− 30.4122	− 6.3392
13	− 7.2004	1.3127	− 163.7089	− 83.6582	− 9.7403	− 34.5889	− 7.2004
14	− 6.8369	1.4159	− 149.8267	− 62.5150	− 10.2103	− 31.9916	− 6.8369
15	− 6.8435	1.0493	− 108.2935	− 53.3988	− 10.0980	− 33.9323	− 6.8435
16	− 6.2685	0.9614	− 95.1933	− 64.1636	− 9.9163	− 22.2508	− 6.2685
17	− 6.5204	0.8028	− 94.8014	− 84.4307	− 10.1112	− 29.5498	− 6.5204
18	− 6.5349	1.2536	− 130.5752	− 70.3961	− 10.2722	− 26.5739	− 6.5349
19	− 6.2513	1.2438	− 127.6415	− 63.2090	− 10.4032	− 31.3327	− 6.2513
20	− 5.9769	2.0611	− 111.9184	− 55.1487	− 10.4111	− 24.8607	− 5.9769
21	− 6.5886	1.2004	− 106.8793	− 83.1832	− 12.7530	− 37.4622	− 6.5886
22	− 6.3499	1.0607	− 126.4274	− 66.8849	− 9.6530	− 30.2890	− 6.3499
23	− 6.1877	1.4714	− 132.0677	− 60.9961	− 11.8590	− 26.3517	− 6.1877
24	− 6.0548	1.3597	− 112.9793	− 60.1168	− 9.4625	− 28.6708	− 6.0548
25	− 6.2808	1.4735	− 127.5015	− 66.0587	− 9.6263	− 30.4590	− 6.2808
26	− 6.1317	1.5469	− 131.9421	− 60.5972	− 9.9004	− 25.7525	− 6.1317
27	− 6.2819	2.1607	− 138.3339	− 79.3915	− 11.5250	− 27.2055	− 6.2819
28	− 6.6802	1.2019	− 120.7970	− 65.8939	− 10.1814	− 39.3712	− 6.6802
29	− 6.4982	1.4052	− 73.6767	− 63.0311	− 10.3986	− 28.9355	− 6.4982
Oseltamivir	− 9.2388	1.3910	− 152.6088	− 74.5023	− 17.5359	− 65.9785	− 9.2388

Score: the final docking score, rmsd_refine: the root-mean-square deviation between the pose before and after refinement, E_conf: the energy of the conformer. E_refine: core from the refinement stage, calculated to be the sum of the van der Waals electrostatics and solvation energies, under the generalized Born solvation model (GB/VI), E_score1: score from rescoring stages 1, E_place: score from the placement stage, E_score2: score from rescoring stages 2

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