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. 2023 Jan 31;19(1):74–78. doi: 10.6026/97320630019074

Table 1. Molecular docking interaction of indole based diaza-sulphonamide compounds (1-9) against JAK-3 protein of Homo sapiens (PDB ID: 1YVJ).

Ligands Docking scores/Affinity (kcal/mol) H-bond Amino Acid Residual interactions
Hydrophobic/Pi-Cation Van dar Waals
1 -9.3 Arg-911, Leu-828 Gly-829, Asp-967, Gln-988, Lys-830, Cys-909, Glu-903, Leu-905, Tyr-904
2 -9.7 Leu-828, Arg-911, Gln-988 Leu-956, Ala-853, Val-836, Arg-953 Cys-909, Lys-830, Gly-829, Asn-954, Asp-967, Ala-966, Glu-903, Tyr-904, Leu-905,
3 -9 Gln-988, Arg-911, Val-836, Arg-953, Leu-828, Ala-853, Leu-905, Tyr-904, Leu-956, Cys-909 Glu-903, Lys-830, Asn-954, Asp-967, Gly-829
4 -9.8 Cys-909 Lys-855, Val-836, Gly-829, Leu-828, Ala-853, Leu-956, Asn-954 Leu-905, Asp-912, Asp-967, Phe-833, Gly-834, Ser-835, Gly-831, Lys-830
5 -8.8 Arg-911 Arg-953, Gln-988, Val-836, Ala-853, Val-884, Met-902, Leu-956, Leu-828 Asn-954, Lys-830, Gly-829, Leu-905, Glu-903,
6 -9.7 Arg-953, Cys-909 Lys-855, Asp-967, Val-836, Leu-828, Leu-956, Met-902, Ala-853, Gly-829, Asn-954 Gln-988, Phe-833, Gly-908, Tyr-904, Leu-905, Asp-912
7 -9.6 Arg-911, Gln-988 Leu-828, Leu-956, Ala-853, Val-836, Arg-953 Cys-909, Lys-830, Gly-829, Asn-954, Asp-967, Glu-903, Tyr-904, Leu-905
8 -9.6 Cys-909 Val-836, Leu-828, Leu-956, Met-902, Ala-853, Gly-829, Asp-967, Lys-855 Gln-988, Gly-908, Leu-905, Asn-954, Phe-833
9 -9.3 Arg-911 Val-836, Cys-909, Ala-853, Leu-905, Tyr-904, Leu-828, Leu-956, Arg-953 Cly-829, Gln-988, Lys-830, Glu-903
Doxorubicin -9 Gln-988, Asp-967, Leu-828, Val-836, Leu-956 Leu-905, Tyr-904, Val-884, Ala-966, Phe-968, Asn-954, Arg-953, Asp-912, Cys-909
Paclitaxel -8 Cys-909, Arg-911, Arg-916, Leu-956, Leu-828, Ala-853, Arg-953, Asp-912, Gly-908 Asn-954, Leu-905, Pro-906, Tyr-904
Tamoxifen -7.5 Cys-909, Leu-828, Leu-956, Gly-829, Val-836 Asn-954, Gly-908, Leu-905, Asp-967, Lys-855, Ser-835, Gly-831, Gln-988