Table 1.
Docking score of 34 phytochemicals present in A. Adenophora with Main protease protein (Mpro) and human ACE2.
| S.N | Phytochemicals | Docking score of Mpro (affinity Kcal/mol) | Docking score of human ACE2 (affinity Kcal/mol) |
|---|---|---|---|
| 1 | 7-hydroxy-dehydrotremetone | -6.3 | -5.7 |
| 2 | 7,10,11-trihydroxy dehydrotremetone | -6.6 | -6.2 |
| 3 | 10-oxo-7-hydroxy-nordehydrotremetone | -6.2 | -5.7 |
| 4 | 2αmethoxyl-3β-methyl-6-(acetyl-O-methyl)-2,3-dihydrobenzofuran | -5.7 | -5.3 |
| 5 | 5-b-glucosyl-7-demethoxy-encecalin (5GDE) | -8.1 | -6.5 |
| 6 | 8-hydroxy-8-b-glucosyl-2-carene | -6.6 | -5.7 |
| 7 | (4S,4aR,6R)-1-acetyl-6-(acetyloxy)-4,4a,5,6-tetrahydro-4,7-dimethylnaphthalen-2(3H)-one | -6.6 | -5.7 |
| 8 | 2-deoxo-2-(acetyloxy)-9-oxoageraphorone(DAOA) | -6.2 | -6.0 |
| 9 | 9-oxoagerophorone(OA) | -5.9 | -5.3 |
| 10 | 9-oxo-10,11-dehydro-agerophorone(ODA) | -6.0 | -5.9 |
| 11 | 9β-hydroxy-ageraphorone | -5.8 | -5.4 |
| 12 | Muurol-4-en-7-ol | -5.7 | -5.5 |
| 13 | 8-beta-hydroxy-9,12-dehydroverbocciolenten | -5.5 | -5.2 |
| 14 | 2 β-acetoxy-(7α, 9β H)-3.6(11)-cadinadien-12(7)-olide | -6.9 | -6.4 |
| 15 | 3-hydroxymuurola-4,7 (11)- dien-8-one | -6.1 | -5.5 |
| 16 | (+)-(5R,7S,9R,10S)-2-oxocandinan-3,6(11)-dien-12,7-olide (ODO) | -6.8 | -6.5 |
| 17 | (+)-7,7′-bis[(5R,7R,9R,10S)-2-oxocadinan-3,6(11)-dien-12,7-olide (BODO) (He et al., 2008) | -6.3 | -8.8 |
| 18 | (+)-(5R,7S,9R,10S)-7-hydroxy-7,12-epidioxycadinan-3,6(11)-dien-2-one (HEDO) | -6.7 | -6.3 |
| 19 | (−)-(5R,6R,7S,9R,10S)-cadinan-3-ene-6,7-diol (CED) | -5.8 | -5.5 |
| 20 | (+)-(5S*,6R*,9R*,10S*)-5,6-dihydroxycandinan-3-ene-2,7-dionel | -6.0 | -5.7 |
| 21 | 7-hydroxycandinan-3-ene-2-one | -5.6 | -5.4 |
| 22 | 5,6-dihydroxy candinan-3-ene-2,7-dione | -6.5 | -5.9 |
| 23 | 2-acetyl-candinan-3,6-diene-7-one | -6.1 | -6.1 |
| 24 | Candinan-3-ene-2,7-dione | -5.8 | -5.3 |
| 25 | Candinan-3,6-diene-2,7-dione | -6.2 | -5.6 |
| 26 | 1,6-dihydroxy-1-isopropyl-4,7-dimethyl-3,4dihydronaphthalen-2(1H)-one | -6.4 | -5.8 |
| 27 | (4R,5S)-4-Hydroxy-5-isopropyl-2-methyl-2-cyclohexehone | -4.9 | -4.6 |
| 28 | 5-O-caffeoylquinic acid (5-CQA) | -7.2 | -6.3 |
| 29 | 3-O-caffeoylquinic acid (3-CQA) | -8.0 | -6.4 |
| 30 | 4-O-caffeoylquinic acid (4-CQA) | -7.6 | -6.4 |
| 31 | 5-O-trans-o-coumaroylquinic acid methyl ester | -7.0 | -6.3 |
| 32 | methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate | -7.3 | -6.2 |
| 33 | methyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate (MDPC) | -7.4 | -7.3 |
| 34 | Methyl 3,5-di-O-caffeoyl quinate (MDCQ) | -8.0 | -6.8 |