Table 2.

Surflex docking score (kcal mol⁻¹) of the coumarin derivatives.

compounds	C-scorea	crash scoreb	polar scorec	D-scored	PMF scoree	G-scoref	Chem scoreg
3a	8.81	−3.91	3.79	−133.638	−88.498	−261.677	−35.782
3b	7.77	−3.63	2.42	−144.867	−91.593	−269.639	−34.697
3c	9.49	−1.85	4.38	−129.340	−96.820	−218.849	−36.228
3d	9.00	−2.58	3.45	−142.592	−94.903	−276.827	−44.811
3e	10.30	−4.16	4.39	−149.322	−101.748	−189.113	−38.703
3f	6.84	−1.18	1.82	−127.125	−50.500	−157.134	−20.523
3g	10.10	−3.91	3.90	−149.613	−83.797	−197.174	−36.644
3h	7.05	−6.13	2.60	−147.745	−49.089	−296.674	−32.790
3i	10.33	−0.89	1.84	−132.981	−76.170	−221.498	−31.537
ciprofloxacin	5.01	−2.26	1.91	−87.704	−69.857	−187.231	−21.485

^aC-Score (consensus score) integrates a number of popular scoring functions for ranking the affinity of ligands bound to the active site of a receptor and reports the output of total score.

^bCrash score revealing the inappropriate penetration into the binding site. Crash scores close to 0 are favourable. Negative numbers indicate penetration.

^cPolar score indicating the contribution of the polar interactions to the total score. The polar score may be useful for excluding docking results that make no hydrogen bonds.

^dD-score for charge and van der Waals interactions between the protein and the ligand.

^ePMF score indicating the Helmholtz free energies of interactions for protein-ligand atom pairs (potential of mean force, PMF).

^fG-score showing hydrogen bonding, complex (ligand–protein) and internal (ligand–ligand) energies.

^gChem score points for H-bonding, lipophilic contact and rotational entropy, along with an intercept term.