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. 2021 Dec 10;11(62):39328–39342. doi: 10.1039/d1ra07504g

List of top 14 B–T hybrids with lowest binding energy for 3CLp from docking studies.

S. no. Ligand Binding energy (kcal mol−1) H-bond
1 Tipranavir −8.13 2 (Thr26, Glu189)
2 BT10 −8.87 7 (Cys145, Ser144, Thr26, Thr26, Thr25, Thr24, Thr45)
3 MBT23 −8.85 4 (Serl44, Gly143, Thr26, Thr26)
4 CBT23 −8.72 4 (Serl44, Gly143, Thr26, Thr26)
5 BT6 −8.55 5 (Gly143, Serl44, Thr26, Thr26, Thr24)
6 MBT15 −8.53 4 (Metl65, Arg188, Gly143, Gly143)
7 BT14 −8.49 4 (Serl44, Cys145, Thr24, Thr45)
8 CBT22 −8.49 5 (Serl44, Gly143,Gly143, Thr26, Thr26)
9 CBT4 −8.33 2 (Cys145, Ser144)
10 BT3 −8.32 3 (Serl44, Thr26, Thr26)
11 BT9 −8.32 3 (Cys145, Thr24, Thr45)
12 CBT19 −8.32 5 (Serl44, Gly143, Gly143, Thr26, Thr26)
13 CBT26 −8.31 2 (His41, Gly143)
14 MBT26 −8.31 2 (His41, Gly143)
15 BT26 −8.30 1 (Serl44)