Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics (MD) simulations, are reported for finding different parameters like identification of suitable excipients, interactions with water, and sensitivity towards autoxidation. Molecular dynamics and docking show that FPTT can act as a potential inhibitor for new drug. Additionally, local reactivity, interactivity with water, and compatibility of FPTT molecule with frequently used excipients have been studied by combined application of density functional theory (DFT) and MD simulations. Analysis of local reactivity has been performed based on selected fundamental quantum-molecular descriptors, while interactivity with water was studied by calculations of radial distribution functions (RDFs). Compatibility with excipients has been assessed through calculations of solubility parameters, applying MD simulations. Reactive sites identified

Automated summary

The spectroscopic analysis and molecular dynamics simulations of FPTT revealed its potential as a new drug inhibitor, as well as its interactions with water and excipients. By combining density functional theory and MD simulations, the local reactivity, water interactivity, and excipient compatibility of FPTT were investigated.