Confirmed Mechanism for 1,8-Diaminonaphthalene and Ethyl Aroylpyrovate Derivatives Reaction, DFT/B3LYP, and Antimicrobial Activity of the Products

Table 5

Docking energy values (k cal/mol) for two best tautomers complexed with variable protein receptors.

Ligands	pK1–pK2	Receptor	Estimated free energy of binding	Estimated inhibition constant (Ki) (µM)	vdW + bond + desolve energy	Electrostatic energy	Total intercooled energy	Frequency	Interaction surface
Compound 12a	10.33–0.97	1ukc	−6.55	15.80	−6.22	−0.07	−6.29	20%	585.749
		1ydo	−5.81	55.13	−5.52	+0.01	−5.50	10%	569.54
		5o22	−4.67	375.04	−4.54	−0.17	−4.71	10%	487.392
		1thg	−4.72	346.39	−4.15	−0.09	−4.24	40%	473.189
		3gdz	−5.35	119.29	−5.07	−0.15	−5.22	10%	581.063
		2w7q	−7.92	1.56	−7.58	−0.03	−7.61	30%	723.71
		1af7	−6.89	8.84	−7.97	−0.26	−8.24	30%	796.368
		1bqb	−5.06	196.91	−5.72	+0.08	−5.64	50%	681.073
		3kp3	−5.32	126.03	−5.25	+0.10	−5.15	30%	585.688
		2esr	−6.76	11.05	−6.71	−0.05	−6.76	40%	585.867
Compound 21a		1ukc	−4.70	359.18	−6.01	−0.07	−6.08	10%	639.464
		1ydo	−5.54	87.07	−6.65	−0.14	−6.79	20%	558.58
		5o22	−4.41	585.48	−5.73	−0.03	−5.76	10%	520.673
		1thg	−4.73	342.60	−6.00	−0.04	−6.04	20%	542.067