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. 2023 Jul 20;8(30):26837–26849. doi: 10.1021/acsomega.3c01462

Table 6. Molecular Docking Results of Oxadiazole Analogues against Tubulin (PDB ID: 5LYJ).

s. no. compound docking score (Kcal/mol) Glide emodel main electrostatic interactions
1 6a –8.333 –59.246 H-bond (Asn258; 2.59 Å)
2 6b –8.015 –59.983 H-bond (Asp251; 2.76 Å)
3 6c –7.803 –60.283  
4 6d –8.073 –63.376  
5 6e –7.795 –61.691  
6 6f –8.557 –62.839 H-bond (Asn258; 2.66 Å)
7 6g –8.558 –69.876 H-bond (Asn258; 2.61 Å); π-cationic (Lys352; 6.59 Å)
8 6h –8.144 –56.749 π-cationic (Lys352; 6.59 Å)
9 6i –8.839 –59.598 H-bond (Asn258; 2.30 Å)
10 6j –8.519 –63.352  
11 combretastatin A4 –8.758 –67.558