Correlation between IN SILICO and IN VITRO results of 1-(benzoyloxy)urea and its derivatives as potential anti-cancer drugs
Date
2017-01-20
Journal Title
Journal ISSN
Volume Title
Publisher
Lviv Politechnic Publishing House
Abstract
За модифікованою реакцією Шоттена-
Баумана з додаванням хлористого бензоїлу або його гомологів
до гідроксисечовини в тетрагідрофурані синтезовано 1-(бен-
зоїлокси)сечовину та її похідні. Структуру синтезованих
речовин підтверджено UV-Vis та інфрачервоною спектро-
скопією, методами 1Н ЯМР, 13С ЯМР і мас-спектроскопією.
Дослідження in silico стосовно протипухлинної активності 1-
(бензоїлокси)сечовини та її похідних у ферменті рібонук-
леотідредуктази (PDB:2EUD) проведено за допомогою
програми Molegro. Протиракову активність за методом in
vitro визначали за допомогою методу ММТ до колоній клітин
HeLa. Показано, що результати in silico (Rerank Score)
корелюють з результатами in vitro (log1/IC50). Визначено
лінійну залежність між результатaми in silico та in vitro.
11-(Benzoyloxy)urea and its derivatives were synthesized by modified Scotten-Bauman reaction with adding benzoyl chloride or homologs to hydroxyurea in tetrahydrofuran. Structure characterization was conducted based on ultra-violet (UV-VIS) spectrum, infrared (FT-IR), H nucleus magnetic resonance (1H NMR), C nuclear magnetic resonance (13C NMR) and mass spectrometry (MS). In silico test to predict anti-cancer activity of 1-(benzoyloxy)urea and its derivatives in ribonucleotide reductase enzyme (PDB: 2EUD) was done using Molegro Program. The anti-cancer activity test was performed in vitro by using MTT method to HeLa cell lines. In silico test result (Rerank Score) was correlated relative to anti-cancer activity (log1/IC50). There was a significant linear relationship between in vitro and in silico anti-cancer activity.
11-(Benzoyloxy)urea and its derivatives were synthesized by modified Scotten-Bauman reaction with adding benzoyl chloride or homologs to hydroxyurea in tetrahydrofuran. Structure characterization was conducted based on ultra-violet (UV-VIS) spectrum, infrared (FT-IR), H nucleus magnetic resonance (1H NMR), C nuclear magnetic resonance (13C NMR) and mass spectrometry (MS). In silico test to predict anti-cancer activity of 1-(benzoyloxy)urea and its derivatives in ribonucleotide reductase enzyme (PDB: 2EUD) was done using Molegro Program. The anti-cancer activity test was performed in vitro by using MTT method to HeLa cell lines. In silico test result (Rerank Score) was correlated relative to anti-cancer activity (log1/IC50). There was a significant linear relationship between in vitro and in silico anti-cancer activity.
Description
Keywords
1-(бензоїлокси)сечовина, похідні, in vitro, in silico, 1-(benzoyloxy)urea, derivatives, in silico test, in vitro test, rerank score
Citation
Correlation between IN SILICO and IN VITRO results of 1-(benzoyloxy)urea and its derivatives as potential anti-cancer drugs / Suko Hardjono, Siswandono Siswodihardjo, Purwanto Pramono, Win Darmanto // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2017. — Vol 11. — No 1. — P. 19–24.