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	1. Synthesis and antidiabetic activity of 5,7-dihydroxyflavonoids and analogues
	Qin Nan,Chang Liushuan,Li Chunbao,Jin Meina,Duan Hongquan
	Pharmacy 15 January 2012
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	Abstract:Aim of the study: This is a study aiming to evaluate the structural elements essential to the antidiabetic activity of flavonoids. Methods: We synthesized two series of flavonoids, 5,7-dihydroxyflavanones and 5,7-dihydroxyflavones. Results: In a screening for in vitro potential antidiabetic activity, most of the flavonoids showed a remarkable in vitro activity, and compounds 5f, 7d, and 10c were significantly more effective than the positive control, metformin. Conclusion: The biological activity was mainly affected by introducing structural modification at the ring B moiety of the flavonoid skeleton. The results suggest that 5,7-dihydroxyflavonoids can be considered promising candidates in the development of new antidiabetic lead compounds.
	TO cite this article:Qin Nan,Chang Liushuan,Li Chunbao, et al. Synthesis and antidiabetic activity of 5,7-dihydroxyflavonoids and analogues[OL].[15 January 2012] http://en.paper.edu.cn/en_releasepaper/content/4462427


	2. Spectral, Mathematical and Electrophoretic Models for Anti-tumor Activity Evaluation and Intercalation Mechanism Investigation of Small Molecules
	XU Yanxia,ZHAO Ming,ZHANG Xiaoyi,WANG Yuji,WU Jianhui,HU Fei,ZHANG Jianwei,PENG Shiqi
	Pharmacy 24 February 2011
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	Abstract:For improving the cancer chemotherapy the discovery of new DNA intercalators is one of the effective approaches. The investigations have demonstrated the utility of the models in both anti-tumor activity evaluation and the intercalation mechanism identification. This paper described the DOCK score, ultraviolet (UV), fluorescence, circular dichroism (CD), relative viscosity, melting curve, kinetics in CT DNA sta- cking of small molecule intercalator, kinetics in CT DNA intercalation of small mole- cule intercalator, interaction stabilizing the stacking complex of small molecule inter- calator and CT DNA and the gel electrophoresis based models as well as their use in the identification of small molecule intercalating towards DNA.
	TO cite this article:XU Yanxia,ZHAO Ming,ZHANG Xiaoyi, et al. Spectral, Mathematical and Electrophoretic Models for Anti-tumor Activity Evaluation and Intercalation Mechanism Investigation of Small Molecules[OL].[24 February 2011] http://en.paper.edu.cn/en_releasepaper/content/4412178

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	3. A Pharmacophore Model and Database Searching for Serotonin 2A Receptor Antagonists
	FU Wei,LIU Huifang,LI Bian
	Pharmacy 06 January 2011
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	Abstract:The serotonin 2A receptor has been implicated in several neurological conditions and potent 5-HT2A antagonists have therapeutic effects in the treatment of Schizophrenia and depression. In this paper, we reported computational homology modeling of the 5-HT2A receptor based on the high-resolution X-ray structure of β2-adrenergic receptor. The accuracy of the model was validated through Procheck 3.5.4 and AutoDock 4.0 program. The antagonistic conformation of 5-HT2A was obtained by the investigation of the interaction mode of 5-HT2A with well-known potent antagonist ketanserin. The active site of the 5-HT2A receptor was mapped by five types of chemical probes by means of grid calculation. The Cluster analysis in combination with the available experimental pharmacological data was applied to guide the selection of the pharmacophore feature. Pharmacophore model was built by means of the Catalyst 4.10 and database searching was carried out on Asinex Gold Collection database, which contains ca. 200,000 molecules. As a result, 463 hits were obtained. The Lipinski's Rule of Five was used to filter out the non-drug like redundancies, the scoring function was used to rank the hits and docking study was used for the final selection. Finally, 14 molecules were selected and purchased for further biological test.
	TO cite this article:FU Wei,LIU Huifang,LI Bian. A Pharmacophore Model and Database Searching for Serotonin 2A Receptor Antagonists[OL].[ 6 January 2011] http://en.paper.edu.cn/en_releasepaper/content/4404495


	4. A Pharmacophore Model and Database Searching for Dopamine D2 Receptor Antagonists
	FU Wei,LI Bian,LIU Huifang
	Pharmacy 04 January 2011
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	Abstract:The dopamine D2 receptor (D2R) has been implicated in several neurological conditions and potent D2R antagonists have therapeutic effects in the treatment of schizophrenia and depression. In this paper, we reported computational homology modeling of the D2R based on the high-resolution X-ray structure of β2-adrenergic receptor. The accuracy of the model was validated through Procheck 3.5.4 and AutoDock 4.0 program. The active site of the D2R receptor was mapped by five types of chemical probes by means of grid calculation. The cluster analysis in combination with the available experimental pharmacological data was applied to guide the selection of the pharmacophore feature. Pharmacophore model was built by means of the Catalyst 4.10 and database searching was carried out on Asinex Gold Collection database, which contains ca. 200,000 molecules. As a result, 463 hits were obtained. The Lipinski's Rule of Five was used to filter out the non-drug like molecules, the scoring function was used to rank the hits and docking study was used for the final selection. Finally, 6 molecules were selected and purchased for further biological test.
	TO cite this article:FU Wei,LI Bian,LIU Huifang. A Pharmacophore Model and Database Searching for Dopamine D2 Receptor Antagonists[OL].[ 4 January 2011] http://en.paper.edu.cn/en_releasepaper/content/4403687


	5. Identification of trans-tiliroside as active principle with anti-hyperglycemic,anti-hyperlipedemic and antioxidant effects from Potentilla chinesis
	Qiao Wei,Zhao Chuan,Qin Nan,Zhai Huiyuan,Duan Hongquan
	Pharmacy 23 December 2010
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	Abstract:Aim of the study: The present study was carried out to isolate and identify trans-tiliroside as principal compound with anti-hyperglycemic, anti-hyperlipidemic and antioxidant effects from Potentilla chinesis. Methods: A bioactive compound, trans-tiliroside has been isolated from the ethanol extract of Potentilla chinesis.The normal, alloxan-induced diabetic mice and streptozotocin-induced diabetic rats were used to evaluate the anti-hyperglycemic, anti-hyperlipidemic and antioxidant effects of trans-tiliroside from Potentilla chinesis. Results: Trans-tiliroside in normal and diabetic mice significantly decrease the level of serum glucose levels, TG and TC in alloxan-induced diabetic mice. In streptozotocin induced diabetic rats, trans-tiliroside showed a significant decrease in blood glucose level. The content of TC, LDL-C and TG levels were decreased and high density lipoprotein HDL-C content was increased, so lipid metabolism was improved. Moreover, trans-tiliroside revealed can increased antioxidant activity in diabetic rats. Histological morphology examination showed that the trans-tiliroside restored the damage of pancreas tissues in rats with diabetes mellitus. Conclusion: Trans-tiliroside revealed significant anti-hyperglycemic, anti-hyperlipidemic and antioxidant activities.
	TO cite this article:Qiao Wei,Zhao Chuan,Qin Nan, et al. Identification of trans-tiliroside as active principle with anti-hyperglycemic,anti-hyperlipedemic and antioxidant effects from Potentilla chinesis[OL].[23 December 2010] http://en.paper.edu.cn/en_releasepaper/content/4399296


	6. Discovery of Lead Pseudopeptides for Drug Design
	Zhao Ming,Wang Yuji,Xu Yanxia,Wu Jianhui,Kang Guifeng,Peng Shiqi
	Pharmacy 04 August 2010
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	Abstract:The discovery of lead compounds is a key step to drug design. Pseudopeptide is one of the most important lead structures. Various pseudopeptides could be prepared either based on the structures or based on the action mechanisms. For the design of the anti-thrombotic, thrombolytic, anti-tumor, anti-osteoporosis and lead detoxifica- tion drugs, in the past years we published numerous pseudopeptides of alkaloid- peptides, heterocyclics-peptides, steroid-peptides, saccharide-amino acids and so on. This paper reviewed the pharmacological benefits of some pseudopeptides of our laboratory.
	TO cite this article:Zhao Ming,Wang Yuji,Xu Yanxia, et al. Discovery of Lead Pseudopeptides for Drug Design[OL].[ 4 August 2010] http://en.paper.edu.cn/en_releasepaper/content/4380631


	7. The Preparation of Core/Shell Nanofibers by Electrospinning: Applications in Tissue Engineering and Drug Delivery
	Yang Guorui,Yan wei
	Pharmacy 18 June 2010
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	Abstract:Electrospinning is a simple and versatile technique that can generate continuous fibers with diameters ranging from a few micrometers to a few nanometers. In the recent years, much progress has occurred in electrospinning. A myriad of functional polymers have been electrospun, and many new nanostructures such as hollow, core/shell and porous fibers have been obtained. This paper highlights the usage of electrospinning in the fabrication of core/shell nanofibers, as well as the efforts made to improve their application in tissue engineering and drug delivery. The studies presented indicate that core/shell nanofibers afford the opportunity to engineer scaffolds with topography on a micro to nanoscale, and a high porosity akin to that found in the natural extracellular matrix (ECM). Such nanofibers can provide sustained drug release as well as mitigate the initial burst release that occurs with traditional polymer/drug blends.
	TO cite this article:Yang Guorui,Yan wei. The Preparation of Core/Shell Nanofibers by Electrospinning: Applications in Tissue Engineering and Drug Delivery[OL].[18 June 2010] http://en.paper.edu.cn/en_releasepaper/content/4376582


	8. A comparison of different electrostatic potentials on prediction accuracy in CoMFA and CoMSIA studies
	Li Minyong
	Pharmacy 15 December 2009
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	Abstract:Computational chemistry is playing an increasingly important role in drug design and discovery, structural biology, and quantitative structure-activity relationship (QSAR) studies. For QSAR work, selecting an appropriate and accurate method to assign the electrostatic potentials of each atom in a molecule is a critical first step. So far several commonly used methods are available to assign charges. However, no systematic comparison of the effects of electrostatic potentials on QSAR quality has been made. In this study, twelve semi-empirical and empirical charge-assigning methods, AM1, AM1-BCC, CFF, Del-Re, Formal, Gasteiger, Gasteiger-Hückel, Hückel, MMFF, PRODRG, Pullman, and VC2003 charges, have been compared for their performances in CoMFA and CoMSIA modeling using several standard datasets. Some charge assignment models, such as Del-Re, PRODRG, and Pullman, are limited to specific atom and bond types, and, therefore, were excluded from this study. Among the remaining nine methods, the Gasteiger-Hückel charge, though commonly used, performed poorly in prediction accuracy. The AM1-BCC method was better than most charge-assigning methods based on prediction accuracy, though it was not successful in yielding overall higher cross-validation Pearson correlation coefficient (q2) values than others. The CFF charge model worked the best in prediction accuracy when q2 was used as the evaluation criterion. The results presented should help the selection of electrostatic potential models in CoMFA and CoMSIA studies.
	TO cite this article:Li Minyong. A comparison of different electrostatic potentials on prediction accuracy in CoMFA and CoMSIA studies [J].


	9. Modeling the Interaction between Glycogen Synthase Kinase 3β (GSK-3β) and Its Non-ATP Competitive Inhibitors
	Yong Chu,Keng-Chang Tsai,Deyong Ye,Minyong Li
	Pharmacy 27 September 2009
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	Abstract:Glycogen synthase kinase-3 (GSK-3) plays an important role in a diverse number of regulatory pathways. GSK-3 inhibitors, particularly the non-ATP-competitive inhibitors, have been evaluated as promising drug candidates for a lot of unmet pathologies, such as Alzheimer’s disease and diabetes. In this paper, a molecular docking study with the published GSK-3β crystal structure and receptor-based pharmacophore modeling of four highly active non-ATP-competitive GSK-3 inhibitors were performed by DOCK 5.4 and Catalyst 4.11, respectively. The results could provide an exquisite understanding on their mechanism of interaction within the non-ATP-binding pocket of GSK-3β, meanwhile the finding of the common properties shared by these pharmacological inhibitors of GSK-3β could be helpful to further chemical optimization of such potent drug candidates.
	TO cite this article:Yong Chu,Keng-Chang Tsai,Deyong Ye, et al. Modeling the Interaction between Glycogen Synthase Kinase 3β (GSK-3β) and Its Non-ATP Competitive Inhibitors[OL].[27 September 2009] http://en.paper.edu.cn/en_releasepaper/content/35514


	10. 3D-QSAR and docking studies of suberoylanilide hydroxamic like analogues inhibitors of Histone deacetylase
	Bai Xue ,Min Ji ,Hongtao Wei ,Aijun Lu,Jian Liu
	Pharmacy 23 June 2009
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	Abstract:Histone deacetylase (HDAC) inhibition is a recent, clinically validated therapeutic strategy for cancer treatment. 3D-QSAR studies of some suberoylanilide hydroxamic acid (SAHA) like analogues were performed by comparative molecular field analysis (CoMFA) to rationalize the structural requirements responsible for the inhibitory activity of these compounds. The docking results provided a reliable conformational alignment scheme for 3D-QSAR model. Based on the docking conformations, highly predictive comparative molecular field analysis (CoMFA) was performed with a cross-validated q2 of 0.684. The non-cross-validated analysis with 3 optimum components revealed a conventional r2 value of 0.948, F=127.023, and an estimated standard error of 0.165. Furthermore, the 3D-QSAR models were mapped back to the binding site of the HDLP, to get a better understanding of vital interactions between the hydroxamic acids and the zinc. Based on the docking and CoMFA analyses, we have identified some key features in the histone deacetylase inhibitors that are responsible for HDAC inhibitory activity. The analyses may be used to design more potent histone deacetylase inhibitors and predict their activity prior to synthesis.
	TO cite this article:Bai Xue ,Min Ji ,Hongtao Wei , et al. 3D-QSAR and docking studies of suberoylanilide hydroxamic like analogues inhibitors of Histone deacetylase[OL].[23 June 2009] http://en.paper.edu.cn/en_releasepaper/content/33361

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