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A peer-reviewed article of this preprint also exists.
This version is not peer-reviewed
supplementary.docx (6.42MB )
Submitted:
12 June 2023
Posted:
27 June 2023
You are already at the latest version
A peer-reviewed article of this preprint also exists.
supplementary.docx (6.42MB )
This version is not peer-reviewed
Submitted:
12 June 2023
Posted:
27 June 2023
You are already at the latest version
S. No. | Compound Code | R | M.P (0C) | Molecular formula | Molecular weight | % Yield | Rf. Value |
---|---|---|---|---|---|---|---|
1. | G1 | H | 140-142 | C20H14N2OS | 330.40 | 57.89 | 0.75 |
2. | G2 | 2,5-CH3 | 120-122 | C22H18N2OS | 358.46 | 63.27 | 0.70 |
3. | G3 | 2-NO2 | 132-134 | C20H13N3O3S | 375.40 | 59.58 | 0.65 |
4. | G4 | 3-OCH3 | 128-130 | C21H16N2O2S | 360.43 | 55.35 | 0.80 |
5. | G5 | 4-Br | 145-147 | C20H13BrN2OS | 409.30 | 57.36 | 0.68 |
6. | G6 | 4-Cl | 85-87 | C20H13ClN2OS | 364.85 | 61.15 | 0.58 |
7. | G7 | 4-OCH3 | 165-167 | C21H16N2O2S | 360.43 | 59.33 | 0.47 |
8. | G8 | 4-Fl | 173-175 | C20H13FN2OS | 348.39 | 52.61 | 0.53 |
9. | G9 | 4-NO2 | 140-142 | C20H13N3O3S | 375.40 | 61.75 | 0.63 |
10. | G10 | 4-CHO | 160-162 | C21H14N2O2S | 358.4 | 64.33 | 0.77 |
11. | G11 | 4-C2H5 | 110-112 | C22H18N2OS | 358.46 | 51.84 | 0.51 |
12. | G12 | 2-Cl | 138-140 | C20H13ClN2OS | 364.85 | 56.71 | 0.59 |
13. | G13 | 3-CH3 | 122-124 | C21H16ClN2OS | 344.43 | 54.73 | 0.55 |
CC | MWa | log P | MRb | SASc | MSAd | SEVe | TPSAf | MTIg | WIh | OVi | HBAj | HBDk | nRBl |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
G1 | 330.40 | 4.73 | 9.80 | 565.51 | 297.81 | 249.26 | 33.95 | 12531 | 1633 | 1.554 | 3 | 0 | 4 |
G2 | 358.45 | 5.39 | 10.73 | 613.91 | 329.76 | 283.30 | 33.95 | 15477 | 2012 | 1.580 | 3 | 0 | 4 |
G3 | 375.40 | 4.62 | 10.41 | 584.30 | 311.72 | 267.21 | 85.76 | 16057 | 2219 | 1.553 | 4 | 0 | 5 |
G4 | 360.43 | 4.63 | 10.42 | 605.88 | 321.82 | 271.15 | 43.18 | 15371 | 2050 | 1.588 | 4 | 0 | 5 |
G5 | 409.30 | 5.53 | 10.58 | 597.22 | 318.04 | 269.30 | 33.95 | 13546 | 1847 | 1.577 | 3 | 0 | 4 |
G6 | 364.84 | 5.36 | 10.29 | 589.47 | 312.66 | 263.55 | 33.95 | 13546 | 1847 | 1.572 | 3 | 0 | 4 |
G7 | 360.43 | 4.63 | 10.42 | 605.89 | 321.83 | 271.16 | 43.18 | 15611 | 2086 | 1.588 | 4 | 0 | 5 |
G8 | 348.39 | 4.89 | 9.82 | 571.57 | 301.47 | 252.47 | 33.85 | 13546 | 1847 | 1.560 | 4 | 0 | 4 |
G9 | 375.40 | 4.62 | 10.41 | 595.76 | 317.86 | 266.74 | 85.76 | 16705 | 2327 | 1.582 | 4 | 0 | 5 |
G10 | 358.41 | 4.45 | 10.30 | 591.45 | 314.33 | 264.18 | 51.02 | 15565 | 2086 | 1.578 | 4 | 0 | 5 |
G11 | 358.45 | 5.64 | 10.73 | 621.07 | 332.20 | 282.21 | 33.95 | 16045 | 2086 | 1.596 | 3 | 0 | 5 |
G12 | 364.84 | 5.36 | 10.29 | 589.47 | 312.66 | 263.56 | 33.95 | 13546 | 1847 | 1.572 | 3 | 0 | 4 |
G13 | 344.43 | 5.39 | 10.73 | 613.91 | 329.76 | 283.30 | 33.95 | 15477 | 2012 | 1.580 | 3 | 0 | 4 |
Ind. | 357.8 | 4.17 | 11.26 | 547.16 | 298.94 | 266.94 | 66.84 | 9936 | 1424 | 1.4910 | 3 | 1 | 5 |
Compounds | Binding affinity (kcal/mol) | |
---|---|---|
COX-1 | COX-2 | |
Indomethacin | -8.7 | |
Diclofenac Sodium | -7.4 | |
G1 | -7.1 | -8.5 |
G2 | -7.4 | -8.1 |
G3 | -7.7 | -8.2 |
G4 | -8.0 | -8.2 |
G5 | -5.7 | -7.4 |
G6 | -7.7 | -8.3 |
G7 | -6.7 | -7.3 |
G8 | -7.9 | -8.4 |
G9 | -6.9 | -7.0 |
G10 | -8.1 | -8.6 |
G11 | -8.4 | -7.3 |
G12 | -6.4 | -7.9 |
G13 | -6.9 | -6.5 |
Compounds | COX-1 IC50 (µM) | COX-2 IC50 (µM) | SI COX-1/COX-2 |
---|---|---|---|
Indomethacin | 0.72 ±0.27 | 0.98±0.04 | 0.73 |
Diclofenac Sodium | 2.97 ± 0.03 | 0.79 ± 0.07 | 3.75 |
G1 | 24±0.98 | 7.0±0.19 | 3.42 |
G2 | 21±0.79 | 15±0.26 | 1.40 |
G3 | 18±0.17 | 12±0.31 | 1.5 |
G4 | 13±0.21 | 11±0.29 | 1.18 |
G5 | 38±0.68 | 18±0.33 | 2.11 |
G6 | 19±0.32 | 10±0.20 | 1.90 |
G7 | 28±0.42 | 22±0.78 | 1.27 |
G8 | 16±0.36 | 8.0±0.11 | 2.00 |
G9 | 27±0.40 | 26±0.28 | 1.03 |
G10 | 11±0.14 | 5.0±0.12 | 2.20 |
G11 | 10±0.16 | 23±0.60 | 0.43 |
G12 | 30±0.32 | 16±0.24 | 1.87 |
G13 | 25±0.87 | 13±0.30 | 1.92 |
Group | Doses | Body Weight | ||
Initial day | 7th day | 14th day | ||
Control | - | 153.23 ± 3.02 | 158.02 ± 4.21 | 158.55 ± 5.61 |
G1 | 1000 mg/kg | 154.20 ± 4.03 ns | 157.19 ± 4.34 ns | 156.33 ± 4.84 ns |
G2 | 1000 mg/kg | 155.21±5.17 ns | 156.43±4.27 ns | 157.12±5.04 ns |
G3 | 1000 mg/kg | 154.36±3.73 ns | 156.68±4.95 ns | 157.24±5.36 ns |
G4 | 1000 mg/kg | 153.21 ± 6.25 ns | 155.25 ± 5.01 ns | 156.41 ± 5.79 ns |
G5 | 1000 mg/kg | 152.23 ± 3.25 ns | 154.04 ± 4.23 ns | 155.15±5.02 ns |
G6 | 1000 mg/kg | 154.13 ± 3.51 ns | 156.39 ± 4.72 ns | 156.97±4.31 ns |
G7 | 1000 mg/kg | 155.41 ± 4.14 ns | 157.14 ± 4.14 ns | 156.74±5.32 ns |
G8 | 1000 mg/kg | 154.15 ± 3.68ns | 156.35 ± 4.81 ns | 158.14±5.03 ns |
G9 | 1000 mg/kg | 155.84 ± 3.11 ns | 157.15 ± 4.27 ns | 159.11±4.72 ns |
G10 | 1000 mg/kg | 152.27 ± 6.03 ns | 159.69± 6.24 ns | 160.16±6.07ns |
G11 | 1000 mg/kg | 153.63 ± 5.71 ns | 160.05 ± 4.74 ns | 161.12±5.12 ns |
G12 | 1000 mg/kg | 149.13 ± 2.03 ns | 158.07 ± 4.31 ns | 158.19±3.07 ns |
G13 | 1000 mg/kg | 154.21 ± 6.95 ns | 160.08 ± 5.84 ns | 161.14±7.11 ns |
Treatment | Dose(mg/kg) b.w. | Analgesic Response by hot plate method Reaction time in seconds (Mean ±SEM) | ||||
0 m | 60 m | 120 m | 180 m | 240m | ||
Control (normal saline) | 5 ml/kg | 2.39±0.23 | 2.46±0.17 | 2.43±0.21 | 2.45±0.18 | 2. ±0.22 |
Diclofenac sodium | 10 | 4.37±1.32** | 7.52±0.74*** | 11.49±0.94*** | 13.35±1.01*** | 10.28±0.93*** |
G1 | 100 | 2.52±0.73 | 5.22±0.67*** | 8.32±0.75*** | 9.41±0.88*** | 8.29±0.67*** |
G2 | 100 | 2.55±0.81 | 5.28±0.69*** | 8.39±0.71*** | 9.36±0.85*** | 8.41±0.73*** |
G3 | 100 | 3.12±0.97* | 6.21±0.59*** | 9.33±0.70*** | 10.29±0.91*** | 9.36±0.89*** |
G4 | 100 | 3.14±0.68 | 6.42±0.61*** | 10.11±0.72*** | 11.37±0.97*** | 8.39±0.91*** |
G5 | 100 | 2.55±0.83 | 3.58±0.65** | 4.37±0.79 | 5.22±0.75 | 4.41±0.65** |
G6 | 100 | 3.15±0.96* | 6.19±0.61*** | 9.21±0.73*** | 10.11±0.93*** | 9.25±0.90*** |
G7 | 100 | 3.35±0.71* | 4.48±0.79** | 5.36±0.95** | 6.10±0.83*** | 5.25±0.97** |
G8 | 100 | 3.32±0.65* | 6.28±0.60*** | 10.10±0.71*** | 11.14±0.95*** | 8.30±0.90*** |
G9 | 100 | 2.45±0.88 | 4.52±0.97** | 5.49±0.97** | 6.23±0.85*** | 5.48±0.98** |
G10 | 100 | 3.23±0.71* | 4.36±0.77** | 5.21±0.93** | 5.84±0.81*** | 5.19±0.68** |
G11 | 100 | 2.50±0.81 | 7.34±0.69*** | 10.28±0.72*** | 12.46±1.02*** | 9.28±0.91*** |
G12 | 100 | 2.57±0.83 | 4.14±0.69** | 5.12±0.91** | 5.37±0.79*** | 4.63±0.65** |
G13 | 100 | 2.58±0.84 | 3.63±0.63** | 4.89±0.79 | 5.62±0.73 | 4.26±0.65** |
Treatment | Dose (mg/kg) b.w. | % inhibition (1-Vt/Vc)×100 | ||||
---|---|---|---|---|---|---|
0 m | 60 m | 120 m | 180 m | 240m | ||
Control | 5 ml/kg | ---- | ---- | ---- | ---- | ---- |
Indomethacin | 10 | 0 | 68.81 | 72.63 | 74.36 | 69.27 |
G1 | 100 | 0 | 59.56 | 63.89 | 67.21 | 64.84 |
G2 | 100 | 0 | 58.11 | 62.29 | 65.42 | 63.11 |
G3 | 100 | 0 | 58.29 | 62.43 | 65.71 | 63.49 |
G4 | 100 | 0 | 57.16 | 61.49 | 63.76 | 62.81 |
G5 | 100 | 0 | 56.37 | 60.22 | 62.46 | 60.87 |
G6 | 100 | 0 | 58.89 | 62.77 | 66.10 | 63.82 |
G7 | 100 | 0 | 55.51 | 59.45 | 60.83 | 58.11 |
G8 | 100 | 0 | 59.23 | 63.11 | 66.77 | 64.29 |
G9 | 100 | 0 | 49.53 | 52.37 | 55.17 | 53.83 |
G10 | 100 | 0 | 63.71 | 64.51 | 67.88 | 65.29 |
G11 | 100 | 0 | 55.42 | 59.12 | 60.22 | 57.52 |
G12 | 100 | 0 | 57.10 | 61.32 | 63.41 | 62.33 |
G13 | 100 | 0 | 50.24.53 | 52.89 | 56.38 | 54.86 |
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Vladimir V. Kouznetsov
et al.
,
2023
Dayana da Costa Salomé
et al.
,
2022
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