Molecular modeling, admet prediction, synthesis and the cytotoxic activity from the novel n-(4-tert-butylphenylcarbamoyl) benzamide against hela

Efforts to develop urea derivatives as anticancer agents thrive due to their proven anticancer activities. N-(4-tert-butylphenylcarbamoyl)benzamide was synthesized by Schotten Baumann reaction, rendering 59%. To determine the purity, a thin-layer chromatography method in 3 different mobile phases wa...

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Bibliographic Details
Main Authors: Kesuma, D. (Author), Purwanto, B.T (Author), Siswandono (Author), Siswanto, I. (Author), Widiandani, T. (Author)
Format: Article
Language:English
Published: Rasayan Journal of Chemistry, c/o Dr. Pratima Sharma 2021
Subjects:
Online Access:View Fulltext in Publisher
LEADER 02568nam a2200265Ia 4500
001 10.31788-RJC.2021.1426196
008 220427s2021 CNT 000 0 und d
020 |a 09741496 (ISSN) 
245 1 0 |a Molecular modeling, admet prediction, synthesis and the cytotoxic activity from the novel n-(4-tert-butylphenylcarbamoyl) benzamide against hela 
260 0 |b Rasayan Journal of Chemistry, c/o Dr. Pratima Sharma  |c 2021 
856 |z View Fulltext in Publisher  |u https://doi.org/10.31788/RJC.2021.1426196 
520 3 |a Efforts to develop urea derivatives as anticancer agents thrive due to their proven anticancer activities. N-(4-tert-butylphenylcarbamoyl)benzamide was synthesized by Schotten Baumann reaction, rendering 59%. To determine the purity, a thin-layer chromatography method in 3 different mobile phases was adopted, indicating a stain with distinguishing Rf. Structure identification indicating the compound was N-(4-tert-butylphenylcarbamoyl)benzamide. To predict cytotoxic activity, molecular docking with Autodocks Program was used by supplementing CHK1 enzyme (code PDB: 2YWP) against HeLa cells. The prediction score was confirmed by Molecular Docking Simulation (MDS). N-(4-tert-butylphenylcarbamoyl)benzamide (-4.41) has a smaller docking score compared to that of hydroxyurea (-2.69), suggesting higher cytotoxicity. MDS score highlighting this compound with (-13.1223±4.6818) total energy, smaller than the one in reference compound, (-0.0446±0.3621). This new compound indicated properties with favorable anticancer activity in the ADMET prediction, due to the toxicity displayed against the organ. On the cytotoxic activity test against HeLa cells, the IC50 of-(4-tert-butylphenylcarbamoyl)benzamide is 3.78 nM, smaller than that of hydroxyurea, IC50 9.91 nM. The data suggest that the synthesized N-(4-tert-butylphenylcarbamoyl) benzamidedisplays higher cytotoxic activity compared to hydroxyurea. This synthesized compound allows further study in drug development, serving as a new anticancer agent. © 2021, Rasayan Journal of Chemistry, c/o Dr. Pratima Sharma. All rights reserved. 
650 0 4 |a ADMET Prediction 
650 0 4 |a Cytotoxic Activity 
650 0 4 |a HeLa Cells 
650 0 4 |a Molecular Docking 
650 0 4 |a Molecular Dynamic Simulation 
650 0 4 |a N-(4-tert-butylphenylcarbamoyl)benzamide 
650 0 4 |a Synthesis 
700 1 |a Kesuma, D.  |e author 
700 1 |a Purwanto, B.T.  |e author 
700 1 |a Siswandono  |e author 
700 1 |a Siswanto, I.  |e author 
700 1 |a Widiandani, T.  |e author 
773 |t Rasayan Journal of Chemistry