Supporting Information2: Top 20 drugs in MD-based compound screening for 3CLpro

3CLpro is represented by surface models coloured by black and white. The residues within 4 angstroms of active centre, Cys145, are highlighted by yellow.

Pentagastrin Danoprevir Clarithromycin Vaniprevir Asunaprevir Josamysin Midecamycin Saquinavir Octenidine Telotristal ethyl Relugolix Cytarabine Rifapentine Solamargine Nelfinavir Letermovir Eptifibatide Digoxin Cefotiam hexetil Rokitamycin

Pentagastrin


Danoprevir


Clarithromycin


Vaniprevir


Asunaprevir


Josamysin


Midecamycin


Saquinavir


Octenidine


Telotristal ethyl


Relugolix


Cytarabine


Rifapentine


Solamargine


Nelfinavir


Letermovir


Eptifibatide


Digoxin


Cefotiam hexetil


Rokitamycin