Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Abstract

Fludarabine (FA) and Clofarabine (FCA) two novel drugs are studied experimentally and theoretically. The solvation free energies of FA and FCA molecules have been calculated using water, ethanol, Dimethylsulfoxide, and acetonitrile solvent. Various protic and aprotic solvents are used to evaluate the absorption properties. Fourier Transform Infrared, FT-Raman and Nuclear magnetic resonance spectroscopy are used to characterize structural features of fludarabine and clofarabine. On the studied molecules, Density Functional theory (DFT) was performed to find various chemical and electronic characteristics. Molecular docking analysis employed optimized geometrical structures. Dual Fukui functions, dual local softness, and philicity were studied and discussed in extensive detail. The crystal structures of leukaemia virus protease, 2B7F, 4G0U, and 6ZTD were used to test fludarabine and clofarabine. Out of the three PDBs, 4G0U gives high binding affinity with FCA/FA during docking analysis and hence MD simulations are performed for further investigation to find the interactions and stability.