Diketopiperazine in pocket

Just got this image from Keith Davies of Find-A-Drug of one of the potential anti-malarial diketopiperazines we are trying to make sitting in a pocket of enoyl reductase. With both phenolic groups binding, it is clear why the catechol moiety is a common component in so many members of this library.

The dashed lines indicate the interactions with O_ALA(198)B, N_GLY(96)B, O_MET(98)B and N_ILE(202)B.

Excel VBA Program to Obtain Supplier Info from Google

I have added supplier information the the VBA Excel program which downloads the usefulchem-molecules web page and creates a spreadsheet of SMILES and corresponding molecular weights. The program now has an additional function which searches Chmoogle for supplier information. To use this program, download the Excel workbook and the initialization file. (make certain both files are downloaded into the same folder). Opening this workbook creates a worksheet with three buttons that execute the various functions of this program.

Note: if you are having problems downloading these files correctly, you can attempt downloading the zip file containing both of these files in compressed format.

Interview with WikiChem's Martin Walker

This month's Reactive Chemist is Martin Walker of the State University of New York College at Potsdam. Walker, like myself is a native of the north-east of England. Read my interview to find out why he left, what made him stay in the US and why he thinks chemists will never do without conferences. He also revealed why he is so keen to make the chemistry portal within Wikipedia work for the global chemical community: "At present, there is an unbelievable amount of chemical information out there, but most of this is inaccessible from a general web search without paying money. I found my students using web searches as a principle method for finding information, but there is limited free information on the web. There are some very useful sites like organic-chemistry.org and webelements.com, but material on these sites still carries copyright restrictions," he said. We also touched on the "negative" publicity that Wikipedia as a whole has received recently.

Check out the latest issue of the chemistry magazine, Reactive Reports to read my full interview with Prof Walker.

Excel VBA Program to Extract SMILES and MW from usefulchem-molecules

I have developed a VBA program for Microsoft Excel which downloads the usefulchem-molecules web page, extracts the entries, and creates a spreadsheet of SMILES and corresponding molecular weights. To calculate MWs, the program currently uses one of the web services available from Rajarshi Guha at Penn State.

To use this program, download the Excel workbook and the initialization file. (make certain both files are downloaded into the same folder). Opening this workbook creates a worksheet with a button that executes the program.

Note: if you are having problems properly downloading these files, you can attempt downloading the zip file which contains both of them, compressed. This should work.

new class of malaria protease inhibitors

A team led by Francois Diederich reported on the synthesis and activity of a new class of anti-malarial agents based on protease inhibition.

Their synthesis design was based on modeling of the enzyme site.

Thanks to Dave for the link.