Drug Design for the Influenza A Virus Subtype H1N1

Chen, Chien‐Yu; Bau, Da‐Tian; Tsai, Ming‐Hsui; Hsu, Yu-Ting; Ho, Tin-Yun; Huang, Hung-Jin; Chang, Yea-Huey; Tsai, Fuu‐Jen; Tsai, Chang‐Hai; Chen, Calvin Yu-Chian

doi:10.1109/bmei.2009.5305007

Cited by 3 publications

(3 citation statements)

References 7 publications

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“…The structure-based approach identifies potential ligands by docking compounds into receptor active site and then determining the receptor-ligand binding affinities (42). Ligand-based approach is based on the structure-activity relationship, which has already been widely used in the discovery of various therapeutic compounds (43, 44). …”

Section: Introductionmentioning

confidence: 99%

A Conformationally Constrained Peptidomimetic Binds to the Extracellular Region of HER2 Protein

Banappagari

Ronald

Satyanarayanajois

2010

Journal of Biomolecular Structure and Dynamics

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Human epidermal growth factor receptor 2 (HER2) is a member of the human epidermal growth factor receptor kinases (other members include EGFR or HER1, HER3, and HER4) that are involved in signaling cascades for cell growth and differentiation. It is well established that HER2-mediated heterodimerization has important implications in cancer. Deregulation of signaling pathways and overexpression of HER2 is known to occur in cancer cells, indicating a role of HER2 in tumorigenesis. Therefore, blocking HER2-mediated signaling has potential therapeutic value. We have designed several peptidomimetics to inhibit HER2-mediated signaling for cell growth. One of the compounds (HERP5, Arg-βNaph-Phe) exhibited antiproliferative activity with IC50 values in the micromolar-to-nanomolar range in breast cancer cell lines. Binding of fluorescently labeled HERP5 to HER2 protein was evaluated by fluorescence assay, microscopy, and circular dichroism spectroscopy. Results indicated that HERP5 binds to the extracellular region of the HER2 protein. Structure of the peptidomimetic HERP5 was studied by NMR and molecular dynamics simulations. Based on these results a model was proposed for HER2-EGFR dimerization and possible blocking by HERP5 peptidomimetic using a protein-protein docking method.

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Section: Introductionmentioning

confidence: 99%

A Conformationally Constrained Peptidomimetic Binds to the Extracellular Region of HER2 Protein

Banappagari

Ronald

Satyanarayanajois

2010

Journal of Biomolecular Structure and Dynamics

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“…Proteins lacking structural information could be constructed if they have over 30% sequence identify with their related homologous proteins (templates) (Marti-Renom et al, 2000). This modeling strategy has been widely applied in many researches and in our past studies as well (Chen, 2008a,b,c;Chen, 2009a,b,c,d;Chen, 2010a,b;Chen and Chen, 2007;Chen et al, 2008a,b;Chen et al, 2009Chen et al, , 2010Ding et al, 2008;Lin et al, 2009;Sheu et al, 2009).…”

Section: Homology Modelingmentioning

confidence: 99%

Current developments of computer-aided drug design

Huang

Chen

et al. 2010

Journal of the Taiwan Institute of Chemical Engineers

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128

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“…For thousands of years, TCM has become a vast knowledge bank of medicine [1][2][3][4][5][6][7]. As more bioactive compounds isolated from TCM, a comprehensive drug design operating platform is required for systematically analyzing the therapeutic values of the TCM components.…”

Section: Introductionmentioning

confidence: 99%

iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan

Tsai

Chang

Chen

2011

J Comput Aided Mol Des

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130

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The rapidly advancing researches on traditional Chinese medicine (TCM) have greatly intrigued pharmaceutical industries worldwide. To take initiative in the next generation of drug development, we constructed a cloud-computing system for TCM intelligent screening system (iScreen) based on TCM Database@Taiwan. iScreen is compacted web server for TCM docking and followed by customized de novo drug design. We further implemented a protein preparation tool that both extract protein of interest from a raw input file and estimate the size of ligand bind site. In addition, iScreen is designed in user-friendly graphic interface for users who have less experience with the command line systems. For customized docking, multiple docking services, including standard, in-water, pH environment, and flexible docking modes are implemented. Users can download first 200 TCM compounds of best docking results. For TCM de novo drug design, iScreen provides multiple molecular descriptors for a user's interest. iScreen is the world's first web server that employs world's largest TCM database for virtual screening and de novo drug design. We believe our web server can lead TCM research to a new era of drug development. The TCM docking and screening server is available at http://iScreen.cmu.edu.tw/.

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Drug Design for the Influenza A Virus Subtype H1N1

Cited by 3 publications

References 7 publications

A Conformationally Constrained Peptidomimetic Binds to the Extracellular Region of HER2 Protein

A Conformationally Constrained Peptidomimetic Binds to the Extracellular Region of HER2 Protein

Current developments of computer-aided drug design

iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan

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