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. 2022 Jan 12;14(1):176. doi: 10.3390/pharmaceutics14010176

Table 1.

Docking affinity for TMPRSS2, molecular structure of individual compounds, and TMPRSS2 residues involved in hydrogen interaction.

Compound Name Compound Structure TMPRSS2 Residues Involved in Hydrogen Interaction
Afatinib graphic file with name pharmaceutics-14-00176-i001.jpg His279, Gly439, Ser441
Atorvastatin graphic file with name pharmaceutics-14-00176-i002.jpg Asp435, Gly462, Gly464
Dactinomycin graphic file with name pharmaceutics-14-00176-i003.jpg His334, Pro422
Doxorubicin graphic file with name pharmaceutics-14-00176-i004.jpg Arg182, Asn192, Asn193, Thr287, Trp290
Ethacrynic acid graphic file with name pharmaceutics-14-00176-i005.jpg His296, Asp435
Homoharringtonine graphic file with name pharmaceutics-14-00176-i006.jpg His296, Gly464
Mepacrine graphic file with name pharmaceutics-14-00176-i007.jpg None
Neratinib graphic file with name pharmaceutics-14-00176-i008.jpg Phe194, Thr287
Niclosamide graphic file with name pharmaceutics-14-00176-i009.jpg Ile381, Gly383, Thr387, Asp435, Asp440
Rapamycin graphic file with name pharmaceutics-14-00176-i010.jpg Glu289
Tamoxifen graphic file with name pharmaceutics-14-00176-i011.jpg Ala243
Vemurafenib graphic file with name pharmaceutics-14-00176-i012.jpg Thr287