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. 2021 May 12;12:652335. doi: 10.3389/fphar.2021.652335

TABLE 1.

Plant secondary metabolites as probable drug candidates for COVID-19.

Metabolites Drug targets Applied computational approach Study group
Curcumin, nimbin, withaferin A, piperine, mangiferin, thebaine, berberine, and andrographolide ACE-2 and spike protein _ Maurya et al. (2020)
Chebulagic acid ACE-2 and spike protein Molecular docking Krishnasamy et al. (2020)
Emodin, hesperidin, and chrysin ACE-2 and spike protein Molecular docking and modeling of protein Basu et al. (2020)
Curcumin, epigallocatechin gallate, chrysophanol, and apigenin Spike protein Molecular docking Subbaiyan et al. (2020)
Quercetin, magnoflorine, luteolin, tinosponone, cirsimaritin, chrysoeriol, and vasicinone Spike protein Molecular docking Kiran et al. (2020)
Digitoxigenin, crocin, and β-eudesmol Main protease Molecular docking Aanouz et al. (2020)
Folic acid, hispidin, and lepidine-E Main protease Structure activity relationship and molecular docking Serseg et al. (2020)
Baicalin, hypericin, 3-glucoside, cyanidin, and glabridin Main protease _ Islam et al. (2020)
Benzylidenechromanones Main protease Molecular docking and bioinformatics Sepay et al. (2020)
Leucoefdin Main protease Molecular docking and molecular dynamic simulation Singh and Mishra (2020)
Arjunglucoside-I, carnosol, and rosmanol Main protease Virtual screening, molecular docking, and molecular dynamic simulation Umesh et al. (2020)
Withaferin A, silybin, quercetin, cordioside, and catechin Spike protein, MPro, and RdRp Molecular docking Pandit and Latha (2020)
(±) 6-acetonyldihydrochelerythrine, allocryptopine, and protopine RdRp Molecular docking Pandeya et al. (2020)
Piceatannol, resveratrol, pinosylvin, and pterostilbene ACE-2 receptor Molecular docking Wahedi et al. (2020)
Chloroquine, isothymol, and captopril ACE-2 receptor Drug-likeness, PASS and P450 site of metabolism prediction, pharmacophore mapper, molecular docking, and dynamic simulation Abdelli et al. (2020)
Macaflavanone E, belachinal, and vibsanol B Envelope protein Protein sequence analysis, dynamic simulation, molecular docking, and intermolecular interaction Gupta et al. (2020)
Myricitrin, amaranthin, calceolarioside B, licoleafol, methyl rosmarinat, and colistin 3CLpro _ Rothan and Byrareddy (2020)
Cryptoquindoline, 10-hydroxyusambarensine, 20-epibryonolic acid, 22-hydroxyhopan-3-one, cryptospirolepine, 6-oxoisoiguesterin, and isoiguesterin 3CLpro Drug-likeness, prediction analysis, and ligand–protein interaction Gyebi et al. (2020)
Coumarine and flavone 3CLpro Structure-based virtual screening and molecular dynamic simulation Khan et al. (2020)
Nimocin, nimbolin A, and cycloartanols Envelope and membrane proteins Virtual screening, molecular dynamic simulation, and docking Borkotoky and Banerjee (2020)
Glabridin, apigenin, glycoumarin, glucobrassicin, and oleanolic acid 6LU7 and 6Y2E proteases Molecular docking analysis Sampangi-Ramaiah et al. (2020)