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.

From: 3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7

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