Synthesis of Novel Biologically Active Proflavine Ureas Designed on the Basis of Predicted Entropy Changes.

ABSTRACT: A novel series of proflavine ureas, derivatives 11a-11i, were synthesized on the basis of molecular modeling design studies. The structure of the novel ureas was obtained from the pharmacological model, the parameters of which were determined from studies of the structure-activity relationship of previously prepared proflavine ureas bearing n-alkyl chains. The lipophilicity (LogP) and the changes in the standard entropy (ΔS°) of the urea models, the input parameters of the pharmacological model, were determined using quantum mechanics and cheminformatics. The anticancer activity of the synthesized derivatives was evaluated against NCI-60 human cancer cell lines. The urea derivatives azepyl 11b, phenyl 11c and phenylethyl 11f displayed the highest levels of anticancer activity, although the

SUBMITTER: Janovec L 

PROVIDER: S-EPMC8398074 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature