Table 5.
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.