Abstract

In collaboration with several Principal Investigators at the CCR/NCI, in silico screening of large small-molecule databases has been initiated in 2004 for a number of molecular targets relevant for cancer. We are using the CADD Group's resources, including our screening databases to generate lists of compounds to be purchased from commercial suppliers, with the goal of obtaining novel lead compounds in in vitro and/or cell-based assays.

  Funding Agency

Agency
National Institute of Health (NIH)
Institute
Division of Basic Sciences - NCI (NCI)
Type
Intramural Research (Z01)
Project #
1Z01BC010639-01
Application #
7064532
Study Section
(LMC)
Project Start
Project End
Budget Start
Budget End
Support Year
1
Fiscal Year
2004
Total Cost
Indirect Cost

  Institution

Name
Basic Sciences
Department
Type
DUNS #
City
State
Country
United States
Zip Code

  Publications

Choi, Won Jun; Shi, Zhen-Dan; Worthy, Karen M et al. (2006) Application of azide-alkyne cycloaddition 'click chemistry' for the synthesis of Grb2 SH2 domain-binding macrocycles. Bioorg Med Chem Lett 16:5265-9
Baleja, James D; Cherry, Jonathan J; Liu, Zhiguo et al. (2006) Identification of inhibitors to papillomavirus type 16 E6 protein based on three-dimensional structures of interacting proteins. Antiviral Res 72:49-59
Kang, Ji-Hye; Peach, Megan L; Pu, Yongmei et al. (2005) Conformationally constrained analogues of diacylglycerol (DAG). 25. Exploration of the sn-1 and sn-2 carbonyl functionality reveals the essential role of the sn-1 carbonyl at the lipid interface in the binding of DAG-lactones to protein kinase C. J Med Chem 48:5738-48
Oishi, Shinya; Karki, Rajeshri G; Shi, Zhen-Dan et al. (2005) Evaluation of macrocyclic Grb2 SH2 domain-binding peptide mimetics prepared by ring-closing metathesis of C-terminal allylglycines with an N-terminal beta-vinyl-substituted phosphotyrosyl mimetic. Bioorg Med Chem 13:2431-8
Oishi, Shinya; Karki, Rajeshri G; Kang, Sang-Uk et al. (2005) Design and synthesis of conformationally constrained Grb2 SH2 domain binding peptides employing alpha-methylphenylalanyl based phosphotyrosyl mimetics. J Med Chem 48:764-72
Lung, Feng-Di T; Chang, Chiung-Wen; Chong, Meng-Chin et al. (2005) Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology. Biopolymers 80:628-35
Shi, Zhen-Dan; Karki, Rajeshri G; Oishi, Shinya et al. (2005) Utilization of a nitrobenzoxadiazole (NBD) fluorophore in the design of a Grb2 SH2 domain-binding peptide mimetic. Bioorg Med Chem Lett 15:1385-8