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. 2021 Jun 30;22(13):7071. doi: 10.3390/ijms22137071

Table 5.

Docking score (binding energy) and binding free energy of the selected target zanubrutinib and ibrutinib complexes.

No. Name of the Complex Binding Energy (kcal/mol) ΔG (kcal/mol)
1 ACE2–zanubrutinib −6.4 −53.2
2 TMPRSS2–zanubrutinib −5.8 −57.0
3 Membrane protein–zanubrutinib −5.1 −50.2
4 Nucleocapsid phosphoprotein–zanubrutinib −6.7 −50.4
5 PLpro–zanubrutinib −7.0 −54.3
6 RdRp–zanubrutinib −6.3 −68.3
7 SRBD–ibrutinib −6.0 −58.6
8 Nsp14–ibrutinib −6. 6 −54.4
9 Mpro–ibrutinib −7.8 −33.2
10 BTK–ibrutinib −5.7 −44.7

ACE2—angiotensin-converting enzyme 2; BTK—Bruton’s tyrosine kinase; Mpro—main protease; Nsp14—nonstructural protein 14; RdRp—RNA-dependent RNA polymerase; PLpro—papain-like cysteine protease; SRBD—spike protein receptor-binding domain; TMPRSS2—transmembrane serine protease 2.