2026-04-29T04:08:32Zhttps://repisalud.isciii.es/rest/oai/request
oai:repisalud.isciii.es:20.500.12105/227342024-11-28T20:41:20Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967
Repisalud author Frau, Juan author Flores-Holguin, Norma author Glossman-Mitnik, Daniel 2024-09-10T13:09:02Z 2024-09-10T13:09:02Z 2019-03-02 Frau J, Flores-Holguin N, Glossman-Mitnik D. Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin. Molecules. 2019 Mar 02;24(6):1115. 1420-3049 http://hdl.handle.net/20.500.13003/17599 https://hdl.handle.net/20.500.12105/22734 30901820 10.3390/molecules24061115 Molecules 2-s2.0-85063590885 465503800091 L627018396 This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions between these peptides and their protein-type biological receptors. It can be concluded that the CRT approximation to the global and local chemical reactivity, based on the descriptors, can provide interesting information for the consideration of both molecules as potential therapeutic drugs. This is complemented by a study on Advanced Glycation Endproduct (AGE) inhibition, by comparison with the usual molecular systems considered for the task, as a re-purposing study. Finally, the bioactivity scores for Soblidotin and Tasidotin are predicted through an empirical procedure, based on comparison with molecular structures with well-known pharmacological properties. eng Soblidotin Tasidotin Chemical reactivity theory pKa AGEs inhibition ability Bioactivity scores Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin research article