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Lecture Dieter Cremer


04 October 2006 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker:Prof. Dieter Cremer
Affiliation:Department of Chemistry and Department of Physics, University of the Pacific, Stockton, CA, USA
Title:The importance of computational chemistry in drug design: a CADD approach to non-toxic enediyne anti-tumor drugs
Date:Wed Oct 4, 2006
Location:FWN-Building 5114.0004
Host:M. Filatov
Telephone:+31 50 363 4560


An expert use of computer-assisted drug design (CADD) can lead to a substantial reduction of cost and time for the development of a new drug. CADD can be improved by an extended use of quantum chemical methods. This is discussed in connection with the design of new nontoxic anticancer drugs based on the enediyne-principle, i. the ability of naturally occurring enediynes to destroy the DNA of tumor cells. Attempts to use the enediyne-principle as the basis for an anticancer drug have all failed because of the toxicity of natural occurring enediynes, which attack both tumor and normal cells. Our CADD approach to enediyne-anticancer drugs is based on a modification of the enediyne "warhead" in such a way that the new drug no longer attacks normal cells. A design concept for non-toxic enediyne-leads is presented that is exclusively based on quantum chemical calculations (DFT, CCSD(T), BD(T)). Nontoxic enediyne-leads will be discussed.
Last modified:22 October 2012 2.31 p.m.