Table 3. Combined results of top four docked ligand with chikungunya virus proteins along with the glide score, glide energy and potential energy.
| NON STRUCTURAL PROTEIN | ||||||
|---|---|---|---|---|---|---|
| Comp
ID |
Compound name | Chemical name | Molecular
formula |
Glide
score |
Glide
energy |
Potential
energy |
| nsp1 | ||||||
| 164 | 1,3,6,-Trigalloyl-β
-D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -7.54 | -43.61 | 151.40 |
| 149 | Rebaudioside A | 13-Hydroxy-16-kauren-19-oic acid; entform, 13-O-[β-D-
Glucopyranosyl-(1->2)-[β- D-glucopyranosyl-(1->3)]-β -Dglucopyranoside], β-D-g |
C44 H70
O23 |
-6.94 | -46.23 | 622.16 |
| 153 | Rutin | Quercetin-3-rutinoside | C27 H30
O16 |
-6.52 | -38.91 | 259.01 |
| 179 | Withanoside IV | 1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β)-form,
3-O-[β-D-Glucopyranosyl-(1- >6)-β-D-glucopyranoside] |
C40 H62
O15 |
-5.49 | -41.46 | 552.81 |
| nsP2 | ||||||
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -9.47 | -64.32 | 151.40 |
| 161 | Stevioside | 13-Hydroxy-16-kauren-19-oic acid; ent-form, 13-O-[β-D-
Glucopyranosyl-(1->2)-α-D-glucopyranoside], β-D- glucopyranosyl ester |
C38 H60 O18 | -8.66 | -45.72 | 548.61 |
| 26 | Bacopaside II | Pseudojujubogenin; 3-O-[α-L-Arabinofuranosyl-(1->2)-
[β-D-glucopyranosyl-(1->3)]-β-D-glucopyranoside |
C47 H76
O18 |
-7.66 | -50.36 | 955.71 |
| 113 | Jujubogenin
isomer of bacopasaponin C |
Jujubogenin; 3-O-[α-L-Arabinofuranosyl-(1->2)-[β-D-
glucopyranosyl-(1->3)]-α-L-arabinopyranoside] |
C46H74O17 | -7.64 | -44.88 | 879.85 |
| nsP3 | ||||||
| 44 | Chebulinic acid | [(3s,3as,4s,7r,8r,10s,11r,17s)-3,15,16-trihydroxy-2,5,13-trioxo-
10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-{[(3,4,5-trihydrox ybenzoyl)oxy]methyl}-2,3,3a,4,5,7,8,10,11,13-decahydro- 7,11-methano[1,4,7]trioxacyclotridecino[11,10,9- de]chromen-4-yl]acetic acid |
C41H32O27 | -12.36 | -82.33 | 451.70 |
| 47 | Corilagin | 1-O-Galloyl-3,6-(R)- hexahydroxydiphenoyl-β-
Dglucopyranose |
C27H22O18 | -8.96 | -56.60 | 232.70 |
| 153 | Rutin | Quercetin-3-rutinoside | C27 H30
O16 |
-8.50 | -55.75 | 259.01 |
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -8.17 | -68.12 | 151.40 |
| nsP4 | ||||||
| 149 | Rebaudioside A | 13-Hydroxy-16-kauren-19-oic acid; entform, 13-O-[β-D-
Glucopyranosyl-(1->2)-[β- D-glucopyranosyl-(1->3)]-β- Dglucopyranoside], β-D-g |
C44 H70
O23 |
-8.87 | -55.61 | 622.16 |
| 153 | Rutin | Quercetin-3-rutinoside | C27 H30
O16 |
-8.30 | -51.12 | 259.01 |
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -8.27 | -63.20 | 151.40 |
| 161 | Stevioside | 13-Hydroxy-16-kauren-19-oic acid; ent-form, 13-O-[β-D-
Glucopyranosyl-(1->2)-α-D-glucopyranoside], β-D- glucopyranosyl ester |
C38 H60
O18 |
-8.01 | -50.24 | 548.61 |
| STRUCTURAL PROTEIN | ||||||
|
Comp
ID |
Compound Name | Chemical Name |
Molecular
Formula |
Glide
Score |
Glide
Energy |
Potential |
| Capsid | ||||||
| 42 | Catechin-5-O-
gallate |
3,3',4',5,7-Pentahydroxyflavan; (2R,3S)-form, 5-O-(3,4,5-
Trihydroxybenzoyl) |
C22 H18
O11 |
-6.26 | -38.05 | 96.39 |
| 151 | Rosmarinic acid | 3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid;
(R)-form, 2-O-(3,4-Dihydroxy-E-cinnamoyl) |
C18H16O8 | -6.12 | -28.87 | 53.75 |
| 18 | Agnuside | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy- 1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
C22H26O11 | -5.83 | -40.81 | 188.75 |
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -5.41 | -43.32 | 151.40 |
| E3 | ||||||
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -6.77 | -57.04 | 151.40 |
| 26 | Bacopaside II | Pseudojujubogenin; 3-O-[α-L-Arabinofuranosyl-(1->2)-
[β-D-glucopyranosyl-(1->3)]-β-D-glucopyranoside |
C47 H76
O18 |
-6.28 | -46.22 | 955.71 |
| 122 | Mangiferin | 2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-
xanthen-9-one |
C19H18O11 | -6.11 | -38.93 | 198.08 |
| 12 | Arjungenin | 2,3,19,23-Tetrahydroxy-12-oleanen-28-oic acid;
(2α,3β,19α)-form |
C30H48O6 | -6.02 | -30.81 | 512.65 |
| E2 | ||||||
| 149 | Rebaudioside A | 13-Hydroxy-16-kauren-19-oic acid; entform, 13-O-[β-D-
Glucopyranosyl-(1->2)-[β- D-glucopyranosyl-(1->3)]-β- Dglucopyranoside], β-D-g |
C44 H70
O23 |
-10.71 | -62.53 | 622.16 |
| 165 | Tribulosin | Spirostan-3-ol; (3β,5α,25S)-form, 3-O-[β-DXylopyranosyl-
(1->2)-[β-D-xylopyranosyl- (1->3)]-β-D-glucopyranosyl- (1->4)-[α |
C55H90O25 | -10.07 | -60.51 | 957.86 |
| 153 | Rutin | Quercetin-3-rutinoside | C27 H30
O16 |
-8.64 | -45.10 | 259.01 |
| 17 | Asiaticoside | 2,3,23-Trihydroxy-12-ursen-28-oic acid | C48 H78
O19 |
-8.50 | -52.90 | 805.10 |
| 6K | ||||||
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -6.83 | -50.95 | 151.40 |
| 10 | Arjunetin | 2,3,19-Trihydroxy-12-oleanen-28-oic
acid;roxymethyl)oxan- 2-yl] (4aS,6aR,6aS,6bR,10S,11 S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)- 2,2,6a,6b,9,9- |
C36H58O10 | -6.43 | -36.56 | 543.12 |
| 161 | Stevioside | 13-Hydroxy-16-kauren-19-oic acid; ent-form, 13-O-[β-D-
Glucopyranosyl-(1->2)-α-D-glucopyranoside], β-D- glucopyranosyl ester |
C38 H60
O18 |
-6.32 | -39.69 | 548.61 |
| 153 | Rutin | Quercetin-3-rutinoside | C27 H30
O16 |
-6.06 | -40.84 | 259.01 |
| E1 | ||||||
| 44 | Chebulinic acid | [(3s,3as,4s,7r,8r,10s,11r,17s)-3,15,16-trihydroxy-2,5,13-
trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-{[(3,4,5- trihydroxybenzoyl)oxy]methyl}-2,3,3a,4,5,7,8,10,11,13- decahydro-7,11-methano[1,4,7]trioxacyclotridecino[11, 10,9-de]chromen-4-yl]acetic acid |
C41H32O27 | -9.77 | -62.87 | 451.70 |
| 164 | 1,3,6,-Trigalloyl-β-
D-Glucose |
1,3,6-Trigalloylglucose; β-D-Pyranose-form | C27H24O18 | -8.48 | -52.97 | 151.40 |
| 161 | Stevioside | 13-Hydroxy-16-kauren-19-oic acid; ent-form, 13-O-[β-
D-Glucopyranosyl-(1->2)-α-D-glucopyranoside], β-D- glucopyranosyl ester |
C38 H60
O18 |
-8.13 | -40.94 | 548.61 |
| 17 | Asiaticoside | 2,3,23-Trihydroxy-12-ursen-28-oic acid | C48 H78
O19 |
-7.40 | -50.53 | 805.10 |