Identifying highly effective fludarabine-based novel target cancer therapy agents by in silico studies

Abstract

Aim: To develop an alternative drug molecule design to fludarabine which is commonly used in chronic lymphocytic leukemia.

Methods: The molecular properties and biological activities of the drug molecules were determined using Molinspiration software. We investigated the biological activity and drug properties of fludarabine by changing the positions of bioisosteres on the molecular structure.

Results:  In our studies of derivatives of the fludarabine drug molecule, we obtained data by adding different structures to the Y part without changing the X structure (F) of fludarabine. We have used the abbreviation 'M' to refer to the molecules in these experiments. We predict that the M6 derivative of fludarabine will have higher ion channel modulator, kinase and protease activity compared to fludarabine. We predict that the M15 derivative of fludarabine will have higher G- protein coupled receptors, ion channel modulator, kinase, and protease and enzyme inhibition activity compared to fludarabine. In our experiments with fludarabine derivatives, we have experimented by binding different molecules to both the X and Y structures of fludarabine at the same time. We have used the abbreviation 'C' to refer to the molecules in these experiments. In these experiments, we did not achieve higher biological activity than fludarabine.

Conclusions: The results suggest that this newly designed M15 derivative of fludarabine molecule may be a better antileukemic drug molecules in the future and may be useful for further drug molecule development research in medical biochemistry, chemistry and pharmacology.