COMPUTER SIMULATION OF COMPLEXATION OF BOVINE SERUM ALBUMIN WITH THIOHROME DYE

Abstract

Introduction. Most groups of drugs contain cyclic π-conjugated fragments in their structure, which provide them with the ability to enter into various types of interactions. That is why the study of complexation of proteins with sensors with π-conjugated fragments, which are sensitive to the characteristics of the environment and are characterized by good spectral properties. Such enzymes can be markers of a particular type of interaction, and as a result, they can be functional elements that provide a particular binding of a medicinal agent.

Methods. The parameters of complex formation of thiochrome dye with a protein molecule were studied using the methods of molecular dynamics and quantum chemistry.

Results. The natural dye thiochrome was chosen as a sensor in the research process. It has a branched aromatic π-conjugated structure, absorption and luminescence in the range of active protein elements, and accordingly, can be a marker of a particular type of interaction and indicate the possibility of being used to create application drugs.

Conclusions. Possible binding sites of the components were determined and changes in the electronic structure that can manifest in the optical spectra are predicted.

References

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