Drug-likeness prediction of chemical constituents isolated from Chinese materia medica Ciwujia

• Published in: Journal of ethnopharmacology Vol. 198; pp. 131 - 138
• Main Authors: Zhang, Shuai-nan, Li, Xu-zhao, Yang, Xu-yan
• Format: Journal Article
• Language: English
• Published: Ireland Elsevier B.V 23-02-2017
• Subjects: Acanthopanax senticosus harms; ADME; Blood-Brain Barrier; Computational Biology; Drug-likeness; Eleutherococcus - chemistry; Materia Medica - analysis; Potential therapeutic and toxic effects; Target network; Acanthopanax senticosus harms; HIA; NO; CMM; BBB; PPB; ADME; CNS; Target network; Potential therapeutic and toxic effects; AS; Drug-likeness; OB; CWJ; MDCK; ERK; TCM
• ISSN: 0378-8741; 1872-7573
• DOI: 10.1016/j.jep.2017.01.002

Ciwujia (CWJ), one of the most commonly used Chinese materia medicas (CMMs), is derived from the roots, rhizomes, and stems of Acanthopanax senticosus harms (AS). CWJ has been used for the treatment of various central nervous system (CNS) and peripheral system diseases. Drug-likeness prediction can help to analyze the absorption, distribution, metabolism, and excretion (ADME) processes of the compounds in CWJ, as well as their potential therapeutic and toxic effects, which is of significance in the confirmation of the active material bases of CWJ.
The ADME properties of the compounds were calculated through web based PreADMET program and ACD/I-Lab 2.0. The potential therapeutic and toxicity targets of these compounds were screened by the ChemQuery tool in DrugBank and T3DB.
14/39 compounds had moderate or good oral bioavailability (OB). 29/39 compounds bound weakly to the plasma proteins. 18/39 compounds might pass across the blood-brain barrier (BBB). Most of these compounds showed low renal excretion ability. 25/39 compounds had 99 structurally similar drugs and 158 potential therapeutic targets. Additionally, 17/39 compounds had 53 structurally similar toxins and 126 potential toxicity targets.
Our study suggests that these compounds have a certain drug-likeness potentials, which are also likely to be the material bases of CWJ. These results may provide a reference for the safe use of CWJ and the expansion of its application scope.
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