In vitro and in silico study on the biological affinity of two isomers of oxazolе-pyrimidines

Abstract

In silico study the ―fragment to fragment‖ approach shows that two isomeric forms of oxazolo-pyrimidines can form a stable [HB] complexes due to the hydrogen bond between a lone electron pair at the nitrogen atoms and the proton of functional groups of amino acid of protein molecules. It is shown that the formation of the K-2 type [HB] complex for oxazolo[4,5-d]pyrimidine and oxazolo[5,4-d]pyrimidine and K-3 type [HB] complex for oxazolo[5,4-d]pyrimidine is more energetically advantageous. The oxazolo[5,4-d]pyrimidine forms more stable [HB] complexes, which is in good agreement with in vitro studies.