Déjà vu: Stimulating open drug discovery for SARS-CoV-2

Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study

“…Mpro has three domains, and its active form is a homodimer. The catalytic site is located at the interface of domain I (residues 8-101) and II (102-184) with His41 and Cys145residues (Ekins et al, 2020;Yang et al, 2003;Ziebuhr et al, 2003). The crystal structure of COVID-19 main protease in complex with an inhibitor N3 was obtained with 2.16 Å resolution by H. Yang and co-workers (Jin et al, 2020).…”

Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease

“…An additional criterion used as a guide was a prediction by ML models developed by collaborators in North Carolina, USA. 68 Aer the selection criteria, 105 hits in total were identied, of which several are commercially available (and with reasonable prices) and ready for experimental testing. The full list of hit compounds annotated with the in silico prole is available in the ESI.…”

Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease

“…The hit compounds were analyzed and selected considering several criteria including docking score, predicted interactions with major residues including the catalytic His41, Cys145, and Glu166, and ADMETox profiling. An additional criterion that was used as a guide was a prediction by ML models developed by collaborators in North Carolina, USA [68]. After the selection criteria, 105 hits in total were identified, of which, three are commercially available (and with reasonable prices) and were sent for experimental testing.…”