Table 2.

In silico interaction results of p65 with oxazines.

Entry	Mol. Weight	LS1D	LS2D	PLP1	PLP2	JAIN	-PMF	-LE	DS
3a	467.35	2.88	4.15	52.71	54.33	−2.41	56.66	−18.45	61.34
3b	450.77	2.52	4.29	34.6	41.84	−2.05	10.08	−9.31	52.67
3c	415.32	2.27	4.21	38.02	37.13	−1.92	64.01	−13.79	53.95
3d	407.75	2.04	4.33	49.9	50.51	−0.79	39.59	−5.04	50.70
3e	453.8	2.05	4.45	60.69	60.82	−0.58	34.26	−8.24	58.15
3f	497.81	3.46	4.99	57.4	60.41	−0.99	33.45	−11.49	57.82
3 g	424.33	4.04	3.79	36.38	34.15	−0.92	57.24	−11.83	53.83
3 h	400.31	4.03	4.24	44.66	39.87	−1.01	49.35	−10.5	56.16
3i	384.31	1.74	3.87	51.15	48.75	−0.91	36.15	−10.48	53.87
3 j	416.31	2.27	4.53	55.77	53.53	−1.38	60.66	−9.50	56.27
CPP	366.07	2.23	4.35	63.21	59.60	−0.75	32.31	−7.24	56.12

LS1 and LS2: LigScore1 and 2 are a fast, simple, scoring function for predicting.

protein-ligand binding affinities.

PLP1 and PLP2, piecewise linear potentials 1 and 2 are fast, simple, docking function.

that has been shown to correlate well with protein-ligand binding affinities.

JAIN, an empirical scoring function (lipophilic, polar attractive, and polar repulsive.

interactions, solvation of the protein and ligand, and an entropy term for the ligand).

through an evaluation of the structures and binding affinities of a series of protein–.

ligand complexes.

PMF, potential of mean force is the scoring function developed based on statistical.

analysis of the 3D structures of protein-ligand complexes.

DS, Dock Score, ligand poses are evaluated and prioritized according to the Dock.

Score function.

CPP is the previously reported NF-κB inhibitor and it has been used as the reference compound.