Shapes and Cavities of Four Cholic Acid Host Systems

摘要

We have continued our efforts to correlate cholic acid host shapes and relativeenergies by completing the conformational analyses of the m-xylylene diamine cholic acid host. The strategy previously developed, which utilizes a combination of systematic conformational searching by energy and by distance, was employed for studying the p xylylene diamine cholic acid host (pCAH) and two derivatives degraded in the side chain, one which contains the m xylylene diamine spacer. The report compiles all of the information generated on the shapes and cavities of these four cholic acid host molecules. The cavity sizes and shapes are compared to the cavity found in arabinose binding protein and speculations on the ability of monosaccharides to bind in these cavities are made.