From CUNDARIT@MSUVX1.MEMST.EDU Fri May 6 13:52:07 1994 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id MAA19067; Fri, 6 May 1994 12:53:08 -0400 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #5958) id <01HBTOIOPSKG8X2IUC@MSUVX1.MEMST.EDU>; Sun, 1 May 1994 12:11:35 CST Date: Sun, 01 May 1994 12:11:35 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Metals and drugs To: chemistry@ccl.net Message-id: <01HBTOIOQV5E8X2IUC@MSUVX1.MEMST.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, I have noticed much discussion about computer-aided drugs design and related topics over the net in the past, inquiries about success stories in computer-aided design, etc. It seems to me as if the overwhelming majority of these systems are organic (which makes sense since I would imagine that most drugs are organic and computational methods are most widely developed for these systems). Given our interest in computational inorganic chemistry we are more concerned about developing efficient approaches to inorganic compounds of a size which one might see in a medicinal application (ca. 50 - 100 atoms). There are, of course, numerous metalloproteins and enzymes in which a metal-containing active site plays an important role, but I was wondering if there are any commercial drugs that contain metals? Off the top of my head, I can think of platinum anti-cancer drugs and gadolinium MRI contrast agents. Are there more? I would also be interested in drugs designed to coordinate to metals for example in removal of heavy metals from the body. Also, are there any 'computer-aided drug design success stories' for metal-containing drugs? Have techniques such as QSAR and CoMFA been applied to metal-containing systems? Thanks, in advance, for any info. Tom ------------------------------------------------------------------------------ Thomas R. Cundari Asst. Professor of Chemistry Computational Inorganic Chemistry Lab University of Memphis Check out Univ. of Memphis Memphis, TN 38152 Chem Dept. on the World Wide Web phone: 901-678-2629 Organized by Prof. Henry Kurtz fax: 901-678-3447 Suggestions? kurtzh@msuvx1.memst.edu e-mail: cundarit@memstvx1.memst.edu http://www.memst.edu/chemistry/umchem.html -------------------------------------------------------------------------------