Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants

Table 2

Docking results of ligands and standard drugs on SARS-CoV-2 therapeutic targets.

	PLpro	3CLpro	Helicase	RdRp	2OMT	S-RBD	ACE2	TMPRSS2
Binding energy (kcal/mol)
3-Galloylcatechin	−5.7	−6.3	−9.8	−8.7	−8.6	−5.2	−8.5	−8.4
Proanthocyanidin B1	−4.1	−5.1	−10.3	−9.8	−10.5	−6.4	−9.7	−8.9
Luteolin 7-galactoside	−4.6	−5.6	−9.2	−8.5	−9.6	−6.1	−8.9	−8.9
Camostat mesylate	—	—	—	—	—	—	—	−7
Chloroquine	−4.7	−4.6	−6.4	−4.9	−6.1	−4.9	−5.1	−6
Hydroxychloroquine	−4.6	−5.3	−6.5	−5.5	−6.3	−4	−5.7	−6.2
Lopinavir	−3.7	−4.1	−8.2	−7.9	−6.9	−5.1	−7.1	—
Nafamostat mesylate	—	—	—	—	—	—	—	−7.9
Remdesivir	−3.6	−5.2	−8.1	−7.3	−7.2	−5.5	−8.1	−7.1
Ritonavir	−4.2	−4.1	−8.4	−6.3	−6.9	−4.5	−7.9	—

The values in bold represent the best scores for each target. PLpro: papain-like protease; 3CLpro: main/3-chymotrypsin-like protease; RdRp: RNA-dependent RNA polymerase; 2OMT: 2-O-methyltransferase; S-RBD: spike receptor-binding domain; ACE2: human angiotensin-converting enzyme 2; TMPRSS2: human type-II transmembrane serine protease.