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Synthesis, biological and computational evaluation of novel cyanomethyl vinyl ether derivatives

Authors :
Química orgánica I
Kimika organikoa I
Martín Encinas, Endika
Fuertes Sánchez, María
Delgado Hernández, Samuel
García Tellado, Fernando
Tejedor, David
Alonso Pérez, Concepción Estibaliz
Química orgánica I
Kimika organikoa I
Martín Encinas, Endika
Fuertes Sánchez, María
Delgado Hernández, Samuel
García Tellado, Fernando
Tejedor, David
Alonso Pérez, Concepción Estibaliz
Publication Year :
2024

Abstract

This work explores the biological evaluation of novel cyanomethyl vinyl ether derivatives as antiproliferative agents. Tubulin, crucial to microtubule structure and function, is a target for cancer therapies. In vitro cytotoxicity assessments revealed significant activity in SKOV3 ovarian carcinoma cells and A549 lung carcinoma cells. Structure-Activity Relationship (SAR) analysis indicated that the E isomer and specific substitutions influenced the biological activity. Computational assays predicted favorable ADME properties, highlighting potential as anticancerous agents. Molecular docking studies demonstrated that compound 12E, with the E geometry of the double bond and fused polyaromatic rings such as phenanthrene, has robust interaction with tubulin, suggesting enhanced stability due to diverse amino acid interactions. Comparative spatial distributions with colchicine further indicated potential mechanistic similarities.

Details

Database :
OAIster
Notes :
The author(s) declare financial support was received for the research, authorship, and/or publication of this article. Financial support from Grants PID2021-122558OB-I00, PID2022-136566NB-I00 and PDC2022-133706-I00 funded by MCIN/AEI/10.13039/501100011033 and by the “European Union Next GenerationEU/PRTR” and by the Basque Government (GV, IT1701-22) is gratefully acknowledged., English
Publication Type :
Electronic Resource
Accession number :
edsoai.on1430741653
Document Type :
Electronic Resource