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Rational Design, Synthesis and Cytotoxic Activity of N-(Phenylcarbamoyl)Benzamide on HeLa Cell Lines

Journal of Mathematical and Fundamental Sciences · Vol. 52 No. 2 (2020) · hlm. 174–188

DOI
10.5614/j.math.fund.sci.2020.52.2.3
ISSN
2338-5510, 2337-5760
Terbit
2020-09-06
Penerbit
Directorate for Research and Innovation (DRI) ITB
Bahasa
eng

Abstrak

Urea derivatives are extensively used in the pharmaceutical industry. However, the unsatisfactory level of their membrane penetration requires further modification of the structures with stronger lipophillic properties. Phenylurea has a phenyl group that enables easier membrane penetration as a result of stronger pharmacological activity. Activity prediction was conducted by docking experiments and molecular dynamics, performed with Molegro Virtual Docker 5.5 using checkpoint kinase 1 (CHK1) enzyme with ID PDB: 2YWP. ADMET prediction was applied to collect data using the pkCSM tool. N-(phenyl carbamyol)benzamide compounds, modified by the Schotten Baumann method, were synthesized from benzoil chloride reacting with N-phenylurea. For evaluating anticancer activity, the MTT assay method on HeLa cells was used. Derived from the docking experiments, the compound rerank score of the N-(phenylcarbamoyl)benzamide was 72.0603 kcal/mol, lower than that of hydroxyurea, -32.1514 kcal/mol, causing better inhibitory activities against HeLA cell lines due to higher cytotoxic effects. ADMET Predictor was employed, indicating satisfactory compound distribution with a low, favorable metabolism, possessing good excretion and non-toxicity. The synthesized compound was 82% N-(phenyl carbamoyl)benzamide with 0.8 mM IC80, higher than that of hydroxyurea, 4.3 mM. In conclusion, successfully synthesized N-(phenylcarbamoyl)benzamide was proved to have higher cytotoxic effects. The satisfactory values of these compounds indicate that they are promising anticancer drug candidates.

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  • Universitas Airlangga
  • Universitas Hang Tuah
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Rekan penulisOrganisasiArtikel bersama
Rina AndayaniUniversitas Hang Tuah2
Juni EkowatiUniversitas Airlangga2
Iwan Sahrial HamidUniversitas Airlangga2
Widji SoeratriAfiliasi tidak diketahui1
Dewi IsadiartutiUniversitas Airlangga1
Maria Lucia Ardhani Dwi LestariUniversitas Airlangga1
Dra. Noorma RositaAfiliasi tidak diketahui1
I Gusti Ayu Adhi AryapatniAfiliasi tidak diketahui1
Tristiana ErawatiAfiliasi tidak diketahui1
Herra StudiawanAfiliasi tidak diketahui1
Virnanda Syafira HartatiningrumAfiliasi tidak diketahui1
Merryana AdrianiUniversitas Airlangga1
Rosita AndrianiUniversitas Airlangga1
Kholis Amalia NofiantiUniversitas Airlangga1
Nuzul Wahyuning DiyahUniversitas Airlangga1
Herdianty KusumaUniversitas Airlangga1
Ahmad AbdullahUniversitas Airlangga1
Suhartatik SuhartatikUniversitas Airlangga1

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Sumber metadata: OAI-PMH (metadata jurnal) https://journals.itb.ac.id/index.php/jmfs/oai, pertama di-harvest 9 Nov 2026, terakhir terlihat 9 Nov 2026.
Metadata asli (oai_dc) 
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	<dc:title xml:lang="en-US">Rational Design, Synthesis and Cytotoxic Activity of N-(Phenylcarbamoyl)Benzamide on HeLa Cell Lines</dc:title>
	<dc:creator>Purwanto, Bambang Tri</dc:creator>
	<dc:creator>Siswandono, Siswandono</dc:creator>
	<dc:creator>Hardjono, Suko</dc:creator>
	<dc:creator>Triwidiandany, Dian</dc:creator>
	<dc:subject xml:lang="en-US">ADMET</dc:subject>
	<dc:subject xml:lang="en-US">cytotoxic test</dc:subject>
	<dc:subject xml:lang="en-US">molecular docking</dc:subject>
	<dc:subject xml:lang="en-US">molecular dynamics</dc:subject>
	<dc:subject xml:lang="en-US">N- (phenyl carbamoylbenzamide</dc:subject>
	<dc:subject xml:lang="en-US">synthesis</dc:subject>
	<dc:description xml:lang="en-US">Urea derivatives are extensively used in the pharmaceutical industry. However, the unsatisfactory level of their membrane penetration requires further modification of the structures with stronger lipophillic properties. Phenylurea has a phenyl group that enables easier membrane penetration as a result of stronger pharmacological activity. Activity prediction was conducted by docking experiments and molecular dynamics, performed with Molegro Virtual Docker 5.5 using checkpoint kinase 1 (CHK1) enzyme with ID PDB: 2YWP. ADMET prediction was applied to collect data using the pkCSM tool. N-(phenyl carbamyol)benzamide compounds, modified by the Schotten Baumann method, were synthesized from benzoil chloride reacting with N-phenylurea. For evaluating anticancer activity, the MTT assay method on HeLa cells was used. Derived from the docking experiments, the compound rerank score of the N-(phenylcarbamoyl)benzamide was 72.0603 kcal/mol, lower than that of hydroxyurea, -32.1514 kcal/mol, causing better inhibitory activities against HeLA cell lines due to higher cytotoxic effects. ADMET Predictor was employed, indicating satisfactory compound distribution with a low, favorable metabolism, possessing good excretion and non-toxicity. The synthesized compound was 82% N-(phenyl carbamoyl)benzamide with 0.8 mM IC80, higher than that of hydroxyurea, 4.3 mM. In conclusion, successfully synthesized N-(phenylcarbamoyl)benzamide was proved to have higher cytotoxic effects. The satisfactory values of these compounds indicate that they are promising anticancer drug candidates.</dc:description>
	<dc:publisher xml:lang="en-US">Directorate for Research and Innovation (DRI) ITB</dc:publisher>
	<dc:date>2020-09-06</dc:date>
	<dc:type>info:eu-repo/semantics/article</dc:type>
	<dc:type>info:eu-repo/semantics/publishedVersion</dc:type>
	<dc:format>application/pdf</dc:format>
	<dc:identifier>https://journals.itb.ac.id/index.php/jmfs/article/view/12580</dc:identifier>
	<dc:identifier>10.5614/j.math.fund.sci.2020.52.2.3</dc:identifier>
	<dc:source xml:lang="en-US">Journal of Mathematical and Fundamental Sciences; Vol. 52 No. 2 (2020); 174-188</dc:source>
	<dc:source>2338-5510</dc:source>
	<dc:source>2337-5760</dc:source>
	<dc:source>10.5614/j.math.fund.sci.2019.52.2</dc:source>
	<dc:language>eng</dc:language>
	<dc:relation>https://journals.itb.ac.id/index.php/jmfs/article/view/12580/4854</dc:relation>
</oai_dc:dc>