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

Table 3 Docking scores (kcal/mol) of curcumin, trans-resveratrol, quercetin and (1 s,4 s)-eucalyptol with protein 6K3F of CXCR 7 receptor

Compound	Score	rmsd_refine	E_conf	E_place	E_score1	E_refine	E_score2
Curcumin	−7.17	1.05	−33.09	− 81.95	−10.17	− 33.42	− 7.17
Trans-resveratrol	−5.49	1.71	−46.85	−67.60	−9.93	−27.15	− 5.49
Quercetin	−6.03	1.20	5.11	−102.43	−11.59	−36.25	−6.03
(1 s,4 s)-Eucalyptol	−4.70	2.15	−29.44	−29.89	−6.55	− 20.54	−4.70

ISSN: 2662-7671