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.

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

ETHNOPHARMACOLOGICAL RELEVANCE: 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. MATERIALS AND METHODS: 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. RESULTS: 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. CONCLUSION: 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.

Expression of S100B protein levels in serum and cerebrospinal fluid with different forms of neuropsychiatric systemic lupus erythematosus.

The aim of this study is to determine S100B protein levels in serum and cerebrospinal fluid (CSF) in patients with different forms of neruopsychiatric systemic lupus erythematosus (NPSLE). There were 157 SLE patients (65 with and 92 without NPSLE, and 20 patients without rheumatic diseases served as controls) recruited in the present study. Serum and CSF S100B protein levels were measured by ELISA assay. Serum S100B protein levels in patients with NPSLE (0.179 +/- 0.095 microg/l) were significantly higher than the levels in patients without NPSLE (0.110 +/- 0.091 microg/l; p < 0.001) and in controls (0.103 +/- 0.065 microg/l; p = 0.005). Thus, the differences in serum levels between non-NPSLE patients and controls had no statistical significance. The serum and CSF S100B protein contents in patients with organic brain syndrome, seizures, cerebral vascular accident, and psychosis were significantly higher than those in controls (all p < 0.001). However, there was no significant difference in serum and CSF S100B protein levels among patients with headache, patients with neuropathy, and controls. In conclusion, serum and CSF S100B levels were raised in NPSLE, especially concerning patients with organic brain syndrome, seizures, cerebral vascular accident, and psychosis. The results obtained imply that S100B protein is possibly an available and complementary biochemical marker within evaluation of NPSLE and deserves further study.

[Intervention of maiwei dihuang oral liquid on hormonotherapy in treating active systemic lupus erythematosus].

OBJECTIVE: To observe the intervention of Maiwei Dihuang Oral Liquid (MDOL) on hormonotherapy in treating active systemic lupus erythematosus (SLE). METHODS: Sixty SLE patients in active stage were randomly and equally allocated into two groups, and administered with prednisone, which was medicated in initial dose of 0.5-1 mg/kg, and with the dose being reduced conditionally 6-8 weeks. To the 30 patients in the treated group 10 ml MDOL twice daily was given additionally. The therapeutic course was 3 months. RESULTS: The therapeutic effect in the treated group was better than that in the control group (P < 0.05). Systemic lupus erythematosus disease activity index (SLEDAI) was significantly improved in both groups (P < 0.01), but was superior in the treated group (P < 0.05). The dose of prednisone used was significantly reduced (P < 0.01), and the scores of Yin-deficiency fire-flourishing syndrome were obviously decreased (P < 0.01) in the treated group while in the control group, these indexes were unchanged (P > 0.05), the difference between the two groups was significant (P < 0.01). The occurrence of adverse reaction was significantly lower in the treated group than that in the control group (P < 0.05). CONCLUSION: MDOL can obviously improve the effect of hormonotherapy in SLE, it has advantages in reducing the dosage used and antagonizing the adverse reactions of glucocorticoid.