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Yang L.-P.,RMIT University | Yang L.-P.,Beijing Hospital of Health Ministry | Zhou Z.-W.,RMIT University | Chen X.-W.,Southern Medical University | And 5 more authors.
Xenobiotica | Year: 2012

Human CYP1A2 is an important enzyme for drug metabolism and procarcinogen activation. This study aimed to explore the binding mode of ligands with CYP1A2 and to screen potential inhibitors from a library of herbal compounds using computational and in vitro approaches. The heme prosthetic group and six residues (Thr124, Phe125, Phe226, Phe260, Gly316, and Ala317) in the active site of CYP1A2 were identified as important residues for ligand binding using the LIGPLOT program. Ala317 in helix I immediately above heme was highly conserved in most human CYPs with known crystal structures. In molecular docking, 19 of the 56 herbal compounds examined were identified as potential inhibitors of CYP1A2. Up to 21 of the 56 herbal compounds were hit by the pharmacophore model of CYP1A2 inhibitors developed and validated in this study. In the in vitro inhibition study, 8 herbal compounds were identified as moderate to potent inhibitors of CYP1A2. Five of the 8 herbal compounds predicted to be potential inhibitors were confirmed as CYP1A2 inhibitors in the in vitro study. A combination of computational and in vitro approaches, represent a useful tool to identify potential inhibitors for CYP1A2 from herbal compounds. © 2012 Informa UK, Ltd.

Li C.-M.,Beijing Hospital of Health Ministry | Chen M.,Beijing Hospital of Health Ministry | Li S.-Y.,Beijing Hospital of Health Ministry | Zhang C.,Beijing Hospital of Health Ministry | Zhou C.,Beijing Hospital of Health Ministry
Chinese Journal of Radiology (China) | Year: 2012

Objective: To retrospectively evaluate the utility of apparent diffusion coefficient (ADC) values in predicting aggressiveness of prostate cancer. Comparison was made with transrectal ultrasound-guided biopsy Gleason scores (GS) and prostatectomy GS. Methods: Diffusion weighted images of 51 patients with biopsy-proven prostate cancer were obtained using 1.5 T MR with a pelvic phased-array coil. Regions of interest (ROIs) were drawn on areas of the suspicious lesion and the ADC values were calculated. The correlations between the ADC values and prostatectomy GS were assessed with Pearson correlation. The relationship between biopsy GS and prostatectomy GS were also evaluated. Meanwhile, receiver operating characteristic (ROC) curves were used to determine the ability of ADC values and biopsy GS in differentiating low-grade prostate cancer from intermediate/high grade prostate cancer. Results: The accuracy of transrectal ultrasound-guided biopsy in predicting prostatectomy GS was 41.2% (21/51). Compared with prostatectomy GS, up to 11.8% of the patients (n =6) was overestimated by biopsy, while 47.0% (n =24) were underestimated. These 51 patients had a mean ADC value of (0.974 ± 0.194) × 10-3 mm2/s. The mean ADC value of intermediate/high-grade tumors (n = 35) was (0.907 ± 0.160) × 10-3 mm2/s while that of low-grade tumors was (1.121 ± 0.185) × 10-3 mm2/s (n = 16). A significant negative correlation was found between mean ADC values of suspicious lesions and their prostatectomy GS (r =-0.761, P < 0.01). No significant correlation was found between biopsy GS and prostatectomy GS (r = 0.187, P = 0.189). The area under the ROC curves of ADC and biopsy GS was 0.827 and 0.689, respectively. Conclusion: The ADC values of cancerous areas in prostate perform better than biopsy GS in predicting aggressiveness of prostate cancer. Copyright © 2012 by the Chinese Medical Association.

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