Table 2 The compounds from the Drugbank database and the corresponding binding free energies towards the four vital targets in SARS-CoV-2.

From: Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach

3CLpro PLpro RdRp Spike
\(-\) 43.6 (Baloxavir marboxil) \(-\) 35.9 (Natamycin) \(-\) 43.1 (RU85053) \(-\) 46.4 (Sonidegib)
\(-\) 43.2 (LY\(-\) 2090314) \(-\) 35.0 (Lumacaftor) \(-\) 36.1 (Golvatinib) \(-\) 44.5 (Regorafenib)
\(-\) 31.6 (Entrectinib) \(-\) 27.5 (CP-609754) \(-\) 29.5 (Natamycin) \(-\) 42.4 (Lifitegrast)
\(-\) 30.2 (Tadalafil) \(-\) 23.7 (Zoliflodacin) \(-\) 27.2 (Lumacaftor) \(-\) 40.4 (PCO\(-\) 371)
\(-\) 27.6 (Tivantinib) \(-\) 22.6 (Quarfloxin) \(-\) 18.6 (Dihydroergotamine) \(-\) 36.2 (Resiniferatoxin)
  1. The binding free energies are given in kcal/mol. The free energies are computed using MM-GBSA approach as an average over 500 configurations extracted from molecular dynamics trajectories.