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Table : Molecular docking values of phytochemicals against target protein macromolecules
|
Phytochemicals |
Targets Proteins; binding energy in kcal/mole (inhibition constant in µM) |
|
|
|
||||
|
|
|
6lu7 |
6lvn |
6lxt |
6vsb |
6vw1 |
6vww |
6y2e |
|
1 |
EGCG |
-6.99 (7.57) |
-4.90 (255.95) |
-7.57 (2.84) |
-7.26 (4.75) |
-8.66 (0.451) |
-8.38 (0.724) |
-9.30 (0.152) |
|
2 |
Curcumin |
-6.04 (37.57) |
-4.73 (340.89) |
-5.50 (92.90) |
-5.05 (197.96) |
-7.13 (5.91) |
-7.37 (3.96) |
-7.39 (3.83) |
|
3 |
Apigenin |
-5.96 (43.03) |
-3.71 (1.9x10-5) |
-5.13 (1.74x10-5) |
-5.98 (4.1x10-5) |
-6.02 (38.69) |
-6.48 (17.86) |
-7.05 (6.76) |
|
4 |
Beta Glucan |
-5.96 (42.79) |
-4.16 (889.95) |
-5.06 (195.39) |
-3.20 (4.4x10-5) |
-6.44 (19.09) |
-6.72 (11.86) |
-7.05 (6.83) |
|
5 |
Myricetin |
-5.38 (114.10) |
-3.70 (1.96x10-5) |
-5.74 (62.01) |
-6.14 (31.32) |
-6.50 (17.16) |
-6.57 (15.20) |
-7.15 (5.79) |
|
6 |
Quercetin |
-5.29 (132.27) |
-3.68 (2.02x10-5) |
-5.73 (63.52) |
-6.14 (31.32) |
-6.59 (14.73) |
-6.53 (16.36) |
-6.77 (10.86) |
|
7 |
Piperine |
-5.16 (165.72) |
-4.08 (1.02x10-5) |
-5.40 (109.87) |
-6.05 (36.85) |
-5.64 (73.80) |
-6.18 (29.44) |
-6.40 (20.37) |
|
8 |
Genistein |
-5.03 (204.91) |
-3.97 (1.24x10-5) |
-5.68 (69.09) |
-6.54 (16.04) |
-6.35 (22.18) |
-6.73 (11.70 ) |
-6.80 (10.32) |
|
9 |
Diadzein |
-4.86 (275.53) |
-3.72 (1.89x10-5) |
-5.21 (151.77) |
-6.16 (30.34) |
-5.96 (42.54) |
-6.43 (19.50) |
-6.05 (36.86) |
|
10 |
Ferulic acid |
-4.76 (322.26) |
-2.79 (9.00x10-5) |
-3.75 (1.80 x10-5) |
-5.44 (103.05) |
-3.74 (1.8x10-5) |
-3.90 (1.3 x10-5) |
-4.71 (355.68) |
|
11 |
Alliin |
-4.66 (385.74) |
-3.90 (1.37x10-5) |
-5.02 (210.26) |
-4.57 (447.67) |
-5.15 (168.32) |
-4.07 (1.0 x10-5) |
-5.68 (68.09) |
|
12 |
Lipoic acid |
-4.58 (439.80) |
-1.90 (40.6x10-5) |
-3.25 (4.16x10-5) |
-4.93 (243.60) |
-2.73 (9.9x10-5) |
-3.38 (3.3 x10-5) |
-3.59 (2.3x10-5) |
|
13 |
Resveratrol |
-4.20 (832.91) |
-3.58 (2.38x10-5) |
-4.32 (685.04) |
-5.57 (82.09) |
-5.26 (138.32) |
-5.57 (83.02) |
-5.54 (86.98) |
|
14 |
Glucosamine |
-4.06 (1.06x10-5) |
-3.59 (2.32x10-5) |
-5.26 (138.93) |
-4.89 (262.36) |
-6.77 (10.89) |
-4.18 (862.43) |
-4.70 (359.49) |
|
15 |
Gingerol-[6] |
-4.00 (1.16) |
-2.23 (23.38) |
-3.08 (50.56) |
-4.46 (537.58) |
-4.60 (425.87) |
-4.57 (449.30) |
-5.30 (130.87) |
|
16 |
Sulforaphane |
-3.74 (1.81x10-5) |
-2.25 (22.3x10-5) |
-3.11 (5.22x10-5) |
-3.43 (3.0x10-5) |
-3.46 (2.9x10-5) |
-3.21 (4.4x10-5) |
-4.21 (815.35) |
|
17 |
Allicin |
-3.46 (2.89x10-5) |
-2.09 (29.4x10-5) |
-3.20 (4.49x10-5) |
-3.46 (2.92) |
-3.07 (5.6x10-5) |
-3.14 (5.0x10-5) |
-3.63 (2.1x10-5) |
|
18 |
PCB |
+0.16, (Nil) |
-3.12 (5.14x10-5) |
-4.63 (4.05x10-5) |
+11.3 (Nil) |
-3.59 (2.3x10-5) |
-6.14 (3.1x10-5) |
-5.15 (1.6x10-5) |
|
19 |
Remdesvir |
-2.47 (15.4x10-5) |
-2.68 (10.7x10-5) |
-4.84 (281.48) |
-4.27 (745.64) |
-5.27 (136.97) |
-5.10 (183.96) |
-5.47 (97.23) |
|
20 |
Chloroquine |
-3.62 (2.2x10-5) |
-3.26 (4.0x10-5) |
-4.35 (651.5) |
-4.79 (309.3) |
-6.41 (19.9) |
-4.85 (277.5) |
-6.10 (33.5) |
6lu7: Main protease of covid-19; 6lvn: Structure of the 2019-nCoV-HR2 Domain; 6lxt: Structure of post fusion core of 2019-nCoV S2 subunit; 6vsb: Prefusion 2019-nCoV spike glycoprotein; 6vw1: Structure of 2019-nCoV chimeric receptor-binding domain complexed with its receptor human ACE2; 6vww: Crystal structure of NSP15 endoribonuclease from SARS CoV-2; 6y2e: Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease. Remdesvir and Chloroquine are used as standard drugs to compare our results; EGCG: Epigallocatechin gallate; PCB: Phycocyanobillin
