Combination of cheminformatics and bioinformatics to explore the chemical basis of the rhizomes and aerial parts of Dioscorea nipponica Makino.

Objectives: This study was aimed to explore the chemical basis of the rhizomes and aerial parts of Dioscorea nipponica Makino (DN).

Methods: The pharmacokinetic profiles of the compounds from DN were calculated via ACD/I-Lab and PreADMET program. Their potential therapeutic and toxicity targets were screened through the DrugBank's or T3DB's ChemQuery structure search.

Key Findings: Eleven of 48 compounds in the rhizomes and over half of the compounds in the aerial parts had moderate or good human oral bioavailability. Twenty-three of 48 compounds in the rhizomes and 40/43 compounds from the aerial parts had moderate or good permeability to intestinal cells. Forty-three of 48 compounds from the rhizomes and 18/43 compounds in the aerial parts bound weakly to the plasma proteins. Eleven of 48 compounds in the rhizomes and 36/43 compounds of the aerial parts might pass across the blood-brain barrier. Forty-three 48 compounds in the rhizomes and 18/43 compounds from the aerial parts showed low renal excretion ability. The compounds in the rhizomes possessed 391 potential therapeutic targets and 216 potential toxicity targets. Additionally, the compounds from the aerial parts possessed 101 potential therapeutic targets and 183 potential toxicity targets.

Conclusions: These findings indicated that combination of cheminformatics and bioinformatics may facilitate achieving the objectives of this study.