Table 6.

Quantum chemical parameters for inhibitory molecules (in terms of ev).

Inhibitor molecule	$E_{HOMO}$	$E_{LUMO}$	${\Delta E}_{gap}$	I	A	χ	ŋ	Δn
QS-inhibitor	−2.84	−2.64	0.20	2.84	2.64	2.74	0.10	20.87
OOLE-inhibitor	−5.04	−4.77	0.27	5.07	4.77	4.90	0.13	7.88