Please use this identifier to cite or link to this item:
https://open.uns.ac.rs/handle/123456789/17071
Title: | In silico study of chromatographic lipophilicity parameters of 3-(4-Substituted Benzyl)-5-Phenylhydantoins | Authors: | Đaković Tatjana Keleman Svetlana Tot Kristina Tot Jadranka Trišović N. Ušćumlić G.S. |
Issue Date: | 2016 | Journal: | Combinatorial Chemistry and High Throughput Screening | Abstract: | © 2016 Bentham Science Publishers. New synthesized compounds, particularly those with biological activity, are potential drug candidates. This article describes experimental studies 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 the investigated compounds. The results show that generally, the investigated compounds attain good bioavailability properties. A more detailed analysis shows that the presence of a nitro, methoxy and tert-butyl group 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 among the investigated compounds. Molecular docking study performed for two hydantoins with the 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. | URI: | https://open.uns.ac.rs/handle/123456789/17071 | ISSN: | 1386-2073 | DOI: | 10.2174/1386207319666160506122711 |
Appears in Collections: | PMF Publikacije/Publications |
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.