An efficient weighted network centrality approach for exploring mechanisms of action of the Ruellia herbal formula for treating rheumatoid arthritis

Applied Network Science

Table 2 Molecular docking and Lipinski properties of the major compositive compounds

Target receptors	Cp1		Cp3		Cp5		Cp6
Target receptors	B.E (kcal/mol)	RMSD	B.E (kcal/mol)	RMSD	B.E (kcal/mol)	RMSD	B.E (kcal/mol)	RMSD
TNF	− 10.33	1.212	− 9.98	1.921	− 9.96	1.774	− 9.31	1.605
NOSs	− 8.91	2.163	− 8.72	2.269	− 8.31	2.123	− 9.25	1.664
IL-1\(\beta\)	− 8.82	2.311	− 8.73	2.129	− 8.71	2.391	− 8.45	2.111
DOP	− 8.45	2.121	− 9.16	1.218	− 9.43	1.627	− 8.37	2.011
PTGS2	− 9.87	1.411	− 9.65	1.632	− 9.71	1.613	− 9.38	1.494
PTGS1	− 9.98	1.721	− 9.83	1.575	− 8.38	2.176	− 8.09	2.278
IL-6	− 9.82	1.263	− 8.81	2.163	− 8.61	2.037	− 8.42	2.126
CCR5	− 10.52	1.019	− 10.32	1.135	− 9.52	1.147	− 10.02	1.201
CB 2	− 9.06	1.847	− 8.35	2.378	− 8.96	2.041	− 8.11	2.263
Lipinski properties
LogP	8.02		7.5		7.72		8.6
H-donor	0		0		0		0
H-acceptor	6		6		3		1
nrotb	23		22		18		15
TPSA	78.92		78.92		38.83		17.07
MW	440.31		414.30		338.61		300.22

Cp1: Glyceryl diacetate-2-Oleate; Cp3: hexadecanoic acid, 2,3-bis(acetyloxy)propyl ester; Cp5: glycidyl oleate; Cp6: oleoyl chloride; logP: molecular lipophilicity potential; nrotb: number of rotatable bond; TPSA: topological polar surface area; MW: molecular weight