This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Malcolm J. D'Souza, Ph.D. Use of Linear Free Energy Relationships (LFERs) and in silico Tools to Understand Quantitative Structure-Activity Relationships (QSARs) Acyl, sulfonyl and sulfamoyl halides are important building blocks in the synthesis of a number of arthritis, cancer, antiviral, and antifungal drugs. Therefore it is important to study the amount of bond-making and bond-breaking processes involved when these compounds react in aqueous-organic solvents.
The specific aims of this project are (1) to show that our studies on the solvolysis of acyl, sulfonyl and sulfamoyl chlorides can lead to a better understanding of the pathways involved in the acylation of the hydroxyl groups of potential pharmaceuticals (to increase their water solubility);(2) to involve freshman and sophomores in research within our INBRE supported Directed Research program;and (3) to build partnerships with the Chemistry and Biology departments at Delaware State University, and the University of Delaware. Additionally we are involved in an in silico drug evaluation project which combines web-accessible FDA files along with the KnowItAll? platform (from BioRad Laboratories), to teach our science majors emerging information technology tools that are typical in the drug discovery process.
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