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

Table 1 Docking scores (kcal/mol) of curcumin, trans-resveratrol, quercetin and (1 s,4 s)-eucalyptol with protein 3ODU of CXCR4 receptor

Compound	Score	rmsd_refine	E_conf	E_place	E_score1	E_refine	E_score2
Curcumin	− 7.71	2.79	−31.72	− 59.10	−10.67	−42.34	− 7.71
Trans-resveratrol	−5.68	2.95	−44.35	−64.70	−10.42	−28.16	−5.68
Quercetin	−5.97	1.37	4.83	−70.31	−12.61	−33.13	−5.97
(1 s,4 s)-Eucalyptol	−4.88	1.26	−28.53	−37.41	−7.55	−15.62	−4.88

ISSN: 2662-7671