Table 2.
Details of LibDock scoring functions, H-bond and interacted binding site amino acid residues for maslinic acid analogs & control drug docked on anticancer target NR3C1.
| Compound ID | LibDock Score | H-bond | LigScore1 | PLP2 | Jain score | PMF | PMF04 | Amino acid residues |
|---|---|---|---|---|---|---|---|---|
| P-902 | 123.691 | Tyr735(2) Met601 | 6.7 | 101.12 | 10.88 | 157.86 | 22.66 | Thr556, Ile559, Met560, Leu563, Asn564, Gly567, Gln570, Trp600, Met601, Met604, Ala605, Leu608, Phe623, Ile629, Met639, Gln642, Cys643, Met646, Leu732, Tyr735, Cys736, Phe749, Leu753 |
| P-701 | 103.797 | No | 5.11 | 92.47 | 8.09 | 145.41 | 16.61 | Thr556, Ile559, Met560, Leu563, Asn564, Gly567, Gln570, Trp600, Met601, Met604, Ala605, Leu608, Leu621, Phe623, Ile629, Met639, Gln642, Cys643, Met646, Leu732, Tyr735, Cys736, Leu753 |
| CV7 (control, inhibitor) | 167.349 | Gln570 Thr739 Asn564 | 7.85 | 139.78 | 12.63 | 174.38 | 45.28 | Thr556, Ile559, Met560, Leu563, Asn564, Leu566, Gly567, Gln570, Trp600, Met601, Met604, Ala605, Leu608, Arg611, Phe623, Ile629, Met639, Gln642, Cys643, Met646, Leu732, Tyr735, Cys736, Thr739, Ile747, Phe749, Leu753 |