Molecular Modeling

The Lab is located in BIO5 building on the 4th Floor.
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Additional contact information is available in the MMS Directory.

Molecular Modeling techniques form an essential part of the drug discovery and development process in both academic and industrial research. The MMS Team provides support for projects through an understanding of the structure of a new target protein or nucleic acid, to identifying and developing new lead molecules for a therapeutic target. MMS include the Team's assisting with the potential application of Molecular Modeling to individual projects. Project work begins after the submission of a Service Request Form. A part of funding the Service includes the charging of user Fees.

Three Successful Projects are described below:

  1. The MMS successfully predicted the topology of a G-quadruplex secondary structure formed in the c-myc oncogene. Later, this topology was independently confirmed by Dr. Danzhou Yang and her group.
  2. The Aurora-A kinase project has led to the successful development of MP-235 as an aurora kinase inhibitor for the treatment of pancreatic cancer.
  3. The urokinase plasminogen activator (uPA) as a target for cancer project has also led to the successful development of UK122, a potent urokinase inhibitor.

Molecular Modeling has been used at the Arizona Cancer Center (AZCC) to identify lead candidates against various protein targets for the development of anticancer agents. The Molecular Modeling and Synthethic Chemistry Shared Service supports programs and investigators within the Center and throughout the University of Arizona. A list projects that the Service has or is collaborating with and contributing to is available online: MMS Collaborations. A short list of selected publications is also available: Publications.

History Update

The Molecular Modeling Service (MMS) was established in 2002 as a part of the Comprehensive Cancer Center Support grant to the Arizona Cancer Center.

Dr. Laurence Hurley is the Service Director; Dr. Vijay Gokhale has been Co-Director since 2003 (see the online Directory for additional contact information. The Service’s Silicon Graphics computing systems were replaced in 2004 by one dual processor and one single processor computers. Faster processing speeds, greater capacity, and better graphic resolution for various modeling calculations resulted. The Service has carried out projects involving various protein targets in cancer, including Aurora-A kinase, AKT-PH domain, thioredoxin reductase, and nucleic acid targets, such human telomeric and c-myc oncogene. In 2004, there were three initial MMS projects; by 2005 there were five projects underway, and there are currently eight projects supported, with two more in the initial phases of discussion.

In 2009, the Molecular Modeling Service, merged with the Synthetic Chemistry Service to form the larger, and more effective single Shared Service.