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. 2021 May 18;140:111742. doi: 10.1016/j.biopha.2021.111742

Table 1a.

Molecular docking results of top five MPP inhibitors including interactive amino acids from SARS-CoV-2 MPP.

Drug Name Binding Energy (kcal/mol) Involved Amino Acid with Position
Paritaprevir -10.9 R131, K137, T169, A194, T196, D197, K236, Y237, N238, L286, L287, D289
Glecaprevir -9.3 T199, K236, Y237, L271, G275, M276, N277, G278, L286, L287
Nelfinavir -8.7 T25, T26, H41, M49, F140, L141, N142, S144, H163, H164, M165, E166, D187, R188, Q189
Simeprevir -8.6 K5, Q12, K137, T199, N238, L272, L286, L287, D289
Lopinavir -8.4 Q107, Q110, V202, E240, P241, T243, H246, I249, P293, F294