In Silico Study of Benzyl-5-Phenylhydantoins

What is it about?

New synthesized compounds, particularly with biological activity, are potential drug candidates. In this article experimental studies were performed to estimate lipophilicity parameters of new 3-(4-substituted benzyl)-5-phenylhydantoins. Lipophilicity as one of the most important molecular characteristics for the activity was determined using the reversed-phase liquid chromatography (RP-18 stationary phase and methanol-water mobile phase). Molecular structures were used to generate in silico data which were used to estimate pharmacokinetic properties of investigated compounds. Results show that generally the investigated compounds attain good bioavailability properties. More detailed analysis shows that the presence of nitro, methoxy and tert-butyl groups in the molecule is indicated as unfavorable for the oral bioavailability of hydantoins. Multivariate exploratory analysis was used in order to visualize grouping patterns among molecular descriptors as well as investigated compounds. Molecular docking study performed for two hydantoins with highest bioavailability scores shows high binding affinity to tyrosine kinase receptor IGF-1R. The results achieved can be useful as a template for future development and further derivation or modification to obtain more potent and selective antitumor agents.

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Why is it important?

Recognition of the similarity between new compounds gives a starting point for understanding deeper levels of physiological processes—which may also provide access to new drugs and targets

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