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. 2020 Oct 24;890:173664. doi: 10.1016/j.ejphar.2020.173664

Table 1.

The molecular details of five shortlisted MB compounds and the reference compounds, produced by molecular docking.

S. No. Ligand 3D structures SMILES Format Binding Score H-bond residues
1 MB_183 Image 2 C1(NC[NH]C1C(=O)NC1[NH]C2CCCCC2N1)C(=O)NC1CCC(C)CC1C −7.4 kcal/mol Asn142
2 MB_241 Image 3 [C@H]1(CCN(CC1)[C@@H]1NNNN1C1CCCCC1)C(=O)N1CCC2CCCCC2C1 −7.6 kcal/mol Leu141, Ser144 and Glu166
3 MB_250 Image 4 C1(CCCC(C1NC(=O)C1CC(ON1)C1CCCCC1)O)C1OC2CCCC(C2N1)C(O)O −8.8 kcal/mol His41, Leu141 and His163
4 MB_266 Image 5 C1(OC(CC1)C1CCC(CC1CL)[NH2]C(=[NH2])[NH3])C1CCC(CC1CL)[NH2]C(=[NH2])[NH3] −8.9 kcal/mol Thr24, Thr25, Thr45, Ser46, Asn142 and Phe140
5 MB_380 Image 6 N(C(=O)NC1CCCC(C1)C(=O)NC1CC(CCC1C)C(=O)NC1CCC(C2CC(CC(C12)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C1CC(CCC1)C(=O)NC1C(C)CCC(C1)C(=O)NC1C2C(CC(CC2C(CC1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O −9.2 kcal/mol Thr24, Thr25, Ser46, Asn142, and Gln189
6 N3 inhibitor Image 7 CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C/C(=O)OCC1=CC Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C1)C[C@@H]1C(NCC1) = O −8.3 kcal/mol Asn142, Gly143, Glu166, Leu167, and Gln189
7 Boceprevir Image 8 [H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N) Created by potrace 1.16, written by Peter Selinger 2001-2019 O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C −6.8 kcal/mol His41, Tyr54, Met49, Gly143, and His164