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. 2022 Nov 16;12(51):32844–32852. doi: 10.1039/d2ra04600h

Docking scores (kcal mol−1) for annotated compounds with different SARS-CoV-2 targets.

Compound Docking scores (kcal mol−1)
Mpro RdRp O-ME transferase ACE-2 RBD-S-protein PLpro
Clitorin −7.8 −8.1 −8.3 −5.4 −6.8 −6.8
Rutin −8.3 −8.4 −8.7 −5.6 −6.6 −7
Nicotiflorin −9.3 −8.2 −9.3 −5.9 −7.4 −6.9
Manghaslin −8.8 −8.2 −8.7 −5.7 −7 −6.8
Kaempferol −7.9 −7.5 −8 −7 −6 −6.8
2β,3β-Dihydroxy-ursolic acid −7.2 −8.6 −8.1 −6 −6.8 −7
Acacic acid −7.2 −7.2 −8 −5.8 −6.6 −6.9
Oleanolic acid −7.3 −7.5 −8 −5.8 −6.5 −6.8
Betulinic acid −7.1 −7.4 −7.8 −6 −6.6 −7.2
β-Sitosterol −7.2 −6.3 −7.6 −5.2 −6.1 −6.8
Carpaine −7.8 −8.4 −8.5 −6.3 −7 −7.4
Pseudocarpaine −7.7 −8 −8.2 −6.1 −7.4 −7.8
Stigmasterol −7.2 −6.3 −7.7 −5.8 −7 −6.7
Co-crystallization ligand −7.7 −6.8 −8.2 −6.8