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Thiopyrimidine‐5‐carbonitrile Derivatives as VEGFR‐2 Inhibitors: Synthesis, Anticancer Evaluation, Molecular Docking, ADME Predictions and QSAR Studies
Author(s) -
Elserwy Walaa S.,
Mohamed Hanaa S.,
Elserwy Weam S.,
Mohamed Neama A.,
Kassem Emad M. M.,
Mahmoud Khaled,
Nossier Eman S.
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202002566
Subject(s) - adme , quantitative structure–activity relationship , chemistry , docking (animal) , in vitro , stereochemistry , combinatorial chemistry , cytotoxicity , molecular model , computational biology , pharmacology , biochemistry , biology , medicine , nursing
In this study, several novel thiopyrimidine‐5‐carbonitrile derivatives were synthesized and antitumor activity was investigated. Among them, N ‐(4‐bromophenyl)‐2‐cyanoacetyl hydrazine‐1‐carbothioamide 6 revealed that the most potent cytotoxic activity against all tested cell lines, that it is why; it was subjected to in vitro kinase inhibitory assay. Molecular docking simulation was done to verify the binding mode towards VEGFR‐2 and afforded clear evidence on the observed anticancer behavior. Prediction of ADME properties and QSAR study of compounds was carried out, respectively.