METHOD FOR NUCLEIC ACID STRUCTURE-BASED VIRTUAL DRUG DISCOVERY

Rational drug design has been used to design diagnostic and therapeutic agents which bind to protein receptors, whose structure is known through X-ray crystallography and/or nuclear magnetic resonance (NMR) studies. However, little effort has been made to design drugs on the basis of the sequence-dependent three-dimensional (3-D) structure of the DNA or RNA in a gene. This could be due to the limited techniques available for structural determinations of RNA and DNA targets. However, now that advances have been made in determination of such structures, it is reasonable to now design agents to bind to gene targets based on their 3-D structure to be used as drug candidates.

Researchers in Pharmaceutical Chemistry at UCSF have developed some three-dimensional nucleic acid structure-based drug discovery technology which includes an empirical free energy function developed for RNA targets. It makes possible the computational screening and scoring of small molecule ligands as possible lead compounds in drug development aimed at RNA targets of known 3-D structure. The technology should also work for development of drug candidates for targeting DNA. Their work has been submitted for publication and is entitled "Virtual Screening for HIV-1 TAR RNA Ligands".

If you would like to receive further information about this technology and potential licensing opportunities, please contact:

Joel B. Kirschbaum, Ph.D.
Director & Senior Technology Portfolio Manager
(415) 353-4462 phone
(415) 348-1579 fax
Joel Kirschbaum, Ph.D.

Reference: OTM Case #SF98-087