Table 1.
Predicted binding interactions of the best three (out of ten) active constituents and the best standard drug (out of three) with target proteins involved in hepatocellular carcinoma (HCC) and ER stress.
| S. No. | Proteins Related to HCC/ER Stress | Dehydrocostus Lactone | Z-Guggulsterone | Crocin | Regorafenib | ||||
|---|---|---|---|---|---|---|---|---|---|
| BA | Ki (μM) | BA | Ki (μM) | BA | Ki (μM) | BA | Ki (μM) | ||
| 1. | Cyclin E1 | −6.8 | 10.3641 | −7.5 | 3.17997 | −7.0 | 7.39482 | −8.0 | 1.36747 |
| 2. | Transgelin | −6.6 | 14.5255 | −7.7 | 2.26893 | −5.7 | 66.35 | −7.6 | 2.6861 |
| 3. | S100A14 | −8.1 | 1.15509 | −8.1 | 1.15509 | −5.8 | 56.0454 | −8.0 | 1.36747 |
| 4. | Prohibitin | −5.7 | 66.35 | −6.5 | 17.1962 | −5.5 | 92.9915 | −6.4 | 20.3579 |
| 5. | Ezrin | −7.0 | 7.39482 | −8.7 | 0.419575 | −7.3 | 4.45681 | −8.4 | 0.696166 |
| 6. | Retinoblastoma protein (RB1) | −7.0 | 7.39482 | −7.7 | 2.26893 | −6.6 | 14.5255 | −8.3 | 0.824165 |
| 7. | Axis inhibition protein 1 (AXIN1) | −6.0 | 39.9888 | −8.4 | 0.696166 | −5.2 | 154.293 | −7.4 | 3.76464 |
| 8. | Aminoacylase 1 | −6.8 | 10.3641 | −7.7 | 2.26893 | −7.3 | 4.45681 | −8.4 | 0.696166 |
| 9. | P58 | −6.4 | 20.3579 | −7.2 | 5.27625 | −6.7 | 12.2696 | −7.2 | 5.27625 |
| 10. | Calreticulin | −6.4 | 20.3579 | −8.2 | 0.975697 | −6.5 | 17.1962 | −7.5 | 3.17997 |
| 11. | Protein disulfide isomerase (PDI) | −7.3 | 4.45681 | −8.3 | 0.824165 | −7.7 | 2.26893 | −8.5 | 0.588047 |