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. 2024 Mar 18;14(13):9159–9168. doi: 10.1039/d3ra08913d

Binding score and RMSD from protein urease.

Compound name Binding score (kcal mol−1) RMSD (Å)
Luteolin-6-C-β-d-glucopyranoside (7) −6.79 1.49
Luteolin-8-C-β-d-glucopyranoside (6) −7.68 1.80
Apigenin-8-C-β-d-glucopyranoside (5) −8.31 2.09
Nonadecanoic acid (14) −8.47 1.88
Luteolin-5-methyl ether (4) −7.84 1.53
Luteolin (2) −8.61 0.99
β-Sitosterol 3-O-β-d-glucopyranoside (16) −7.43 1.84
Butin (8) −7.38 1.67
β-Sitosterol (15) −6.97 1.37
Stigmat-4-en-3,6-dione (9) −6.19 1.26
21-Methylene-24-ethylidene lophenol (1) −8.79 1.19
Physine (13) −5.84 1.45
Emodin (11) −5.59 1.84
Chrysophanol (12) −5.51 1.71
3′,4′,7-Trihydroxyflavone (3) −8.49 1.32
Stigmast-4-en-3β,6α-diol (10) −7.05 1.72
Reference (thiourea) −3.13 2.15