Table 3 Docking score of 68 tea bioactives and the reference drug against the methyltransferase.
Ligands | Docking score (kcal mol−1) | Ligands | Docking score (kcal mol−1) | Ligands | Docking score (kcal mol−1) |
|---|---|---|---|---|---|
TSA | −10.2649 | Lignin | −6.4908 | Myrecitin | −5.3457 |
TF | −9.5998 | Catechingallate | −6.3412 | Kampferol | −5.3428 |
TF3 | −9.0857 | Chlorogenic acid | −6.3160 | Delphinidin | −5.2477 |
TF2a | −9.0857 | p-coumaroylquinic acid | −6.1755 | Naringenin- chalcone | −5.2476 |
TSF | −8.9183 | Theogallin | −6.0935 | Apigenin | −5.2472 |
TF2b | −8.5266 | Leucodelphinidin | −6.0340 | Galangin | −5.1782 |
Rutin | −8.4937 | Gallocatechin | −6.0152 | Tricetinidin | −5.1679 |
Digalloylprocyanidin B | −8.1152 | Quercetin | −5.9950 | Flavonol | −5.1635 |
TSB | −8.0278 | EGC | −5.9627 | Cyanidin | −5.1601 |
Epitheaflagallin 3-O-Gallate | −8.0052 | Diosmetin | −5.8287 | Genistein | −5.1336 |
Epitheaflavic acid-3gallate | −7.6877 | Epicatechin | −5.7309 | Isoflavanone | −5.0357 |
TSC | −7.6599 | Isorhamnetin | −5.7009 | Pelargonidin | −5.0507 |
Malvidin-3-6acetyl Glucoside | −7.5070 | Malvinidin | −5.6600 | Purpurogallin | −5.0258 |
ITF | −7.4262 | Naringenin | −5.5794 | Chalcone | −4.9435 |
Procyanidin B2 | −7.3627 | Dihydrokaempferol | −5.5624 | Theanine | −4.8818 |
NTF | −7.3279 | Tamarixetin | −5.5320 | Caffeine | −4.7588 |
Procyanidin | −7.0317 | Biochanin A | −5.5045 | Glucuronic acid | −4.7285 |
Theaflavic acid | −6.9729 | Catechin | −5.5091 | Theophylline | −4.6148 |
Gallocatechingallate | −6.9656 | Eriodictyol | −5.4855 | Theobromine | −4.5547 |
Hirustrin | −6.9388 | Anthocyanidin | −5.4771 | Gallic acid | −4.3714 |
Galloylgallocatechin | −6.7746 | Kaemferide | −5.4622 | Catechol | −3.9020 |
EGCG | −6.6228 | Peonidin | −5.4156 | Pyrogallin acid | −3.8789 |
ECG | −6.5858 | Ellagic acid | −5.3770 | Clofarabine | −6.0 |
