Table 1.
Comparison of sperm parameters (± SD) between the experimental groups after frozen-thawed and treatment with 10 μg/ml Calligonum (CGM) extract and LIPUS (pulsed mode and continues wave)
| DockingCompound | Binding Sites (BS) | Binding Site(Residues & Position) | Residues BindingEnergy (kj/mol-1) | -19.63vdm | H-bond | Z-Score |
|---|---|---|---|---|---|---|
| AKAP3 Normal Protein Structure with MTX Binding | BS | M286 T287 | -85.33* | -65.61 | -19.72 | 1.645 |
| A289 K324 | ||||||
| Y288 D290 | ||||||
| AKAP3 Mutated Protein Structure with MTX Binding | BS 1 | K429 L430 | -10.03* | -21.89 | -12.82 | 4.07 |
| E442 E443 | ||||||
| T444 C445 | ||||||
| E451 D521 | ||||||
| S522 W523 | ||||||
| A524 S760 | ||||||
| N761 N763 | ||||||
| L764 T765 | ||||||
| D766 T767 | ||||||
| G794 | ||||||
| BS 2 | D697 D698 | +8.13 | -18.22 | -6.82 | 6.09 | |
| S704 R705 | ||||||
| D698 D702 | ||||||
| A703 S704 | ||||||
| P792 | ||||||
| BS 3 | E123 S150 | +12.35 | -10.48 | -16.70 | 3.15 | |
| H342 S343 | ||||||
| T345 | ||||||
| BS 4 | S343 M349 | +17.65 | -17.33 | -14.81 | 8.19 | |
| T350 | ||||||
| BS 5 | E671 | +28.12 | -30.75 | -11.07 | 2.27 | |
| BS 6 | T444 C445 | +81.35 | -09.34 | -9.56 | 7.48 | |
| A446 | ||||||
| BS 7 | Y435 E614 | +72.58 | -32.59 | -19.32 | 5.67 | |
| P615 K616 | ||||||
| BS 8 | F246 N250 | +48.42 | -45.63 | -36.63 | 9.43 | |
| S280 V281 | ||||||
| I285 L378 | ||||||
| Y382 | ||||||
| PLOD3 Normal Protein Structure with MTX Binding | BS | T50 T305 | -132.5* | -92.8 | -39.76 | 1.650 |
| P307 P379 | ||||||
| D380 T381 | ||||||
| T390 D391 | ||||||
| F393 | ||||||
| PLOD3 Mutated Protein Structure with MTX Binding | BS 1 | K38 S97 | -8.40* | -23.07 | -18.15 | 3.10 |
| I98 H99 | ||||||
| Y101 | ||||||
| BS 2 | V34 N35 | -01.46 | -11.25 | -15.09 | 2.15 | |
| K38 Q39 | ||||||
| Y42 | ||||||
| BS 3 | V77 | +20.38 | -17.49 | -12.27 | 4.01 | |
| BS 4 | V34 N35 | +67.42 | -19.63 | -15.32 | 1.15 | |
| A134 | ||||||
*; Standard molecular docking binding energy ranges from 0.0 to - 10.0 in mutated protein showing significant interaction with drug (MTX). MTX; Methotrexate , and VDW; Van der waals forces.