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. 2023 Jan 31;19(1):111–116. doi: 10.6026/97320630019111

Table 1. Molecular docking scores and residual amino acid interactions of Oxadiazole compounds (1-6) against Beta Aresstin-1 protein of Homo sapiens (PDB ID - 2IV8).

Ligands Docking scores/Affinity H-bond Amino Acid Residual interactions
Hydrophobic/Pi-Cation Van dar Waals
1 -5.1 Gln -756, Ile - 765, Pro-766, Tyr-815, Phe-757 Gln - 804, Val - 805
Ala - 806
2 -5.6 Ala-806 Tyr-815 Gln-804, Val - 805, Gln-756, Lys-759
3 -5 Pro-766, Ile -765, Asn-758, Phe-757, Gln - 756 Lys-759
4 -6.4 Phe-757, Gln-756 Tyr-815, Ala-806, Ile-765, Pro-766 Gln-804, Val-805, Lys-759, Pro-793
5 -5.9 Gln - 756 Ile - 765, Pro-766, Tyr-815, Al-806
6 -6.1 Gln -756 Ile - 765, Pro - 766, Ala-806 Phe -757, Asn-758, Ile - 755, Gln - 804, Val-805, Tyr-815,
Doxorubicin 55.9 Phe-757, Lys-759, Asn-758, Gln-804, Gln-756, Ile-765, Pro-793 Val-805, Tyr-815, Ala-806
Paclitaxel 141.2 Asn-802, Met-797, Gln-804, Asn-758, Phe-757, Gln-756, Lys-759, Ile-756, Pro-793 Ser-761, Val-805, Ala-806, Ile-755, Pro-766, Gly-763, Val-764, Gly-792, Ser-817
Tamoxifen 7 Ala-806, Gln-756, Pro-766, Lys-759, Tyr-815, Ile-765, Pro-766, Phe-757, Asn-758,