Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study

Table 12 Energy (eV) of HOMO, LUMO, and global chemical reactivity parameters of curcumin, trans-resveratrol, quercetin, and (1 s,4 s)-eucalyptol

Compound	HOMO	LUMO	∆ E	I	A	χ	ɳ	σ	Pi	S	H
Curcumin	− 157.034	−30.183	126.851	157.034	30.183	93.609	63.426	0.016	−93.609	0.008	126.851
Trans-resveratrol	− 124.950	−32.022	92.928	124.950	32.022	78.486	46.464	0.022	− 78.486	0.011	92.928
Quercetin	−132.436	−36.709	95.727	132.436	36.709	84.573	47.863	0.021	− 84.573	0.010	95.727
(1 s,4 s)-Eucalyptol	− 142.821	−41.780	101.042	142.821	41.780	92.300	50.521	0.020	−92.300	0.010	101.042

HOMO Highest occupied molecular orbital (EHOMO), LUMO Lowest unoccupied molecular orbital, ∆ E HOMO–LUMO energy gap, I Ionization potential, A Electron affinity, χ Absolute electronegativities, ɳ Absolute hardness, σ Absolute softness, Pi Chemical potentials, S Global softness, H Global hardness

ISSN: 2662-7671