Mechanistic aspects of transport antibiotics.

摘要

Ab initio molecular orbital calculations at the Hartree Fock level have been performed on transport antibiotics. Conformational aspects together with electrostatic interactions play a role in determining efficient transport properties of these compounds. Our results indicate that cytotoxicity of nactins may be related to their highly reorganized ionophore in presence of ion leading to tightly bound ion that cannot be delivered at site of action. Mechanistic aspects discussed in this study will enable efficient designing of compounds with more drug like features and prospective usage as immunosuppressants.