UNIVERSITAS AIRLANGGA



Detail Article

Berkala Ilmiah Kimia Farmasi

ISSN 2302-8270

Vol. 4 / No. 1 / Published : 2015-06

Order : 6, and page :35 - 40

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Original Article :

Modifikasi struktur dan prediksi aktivitas antikanker senyawa baru turunan aliltiourea secara in silico

Author :

  1. TRI WIDIANDANI*1
  2. SISWANDONO*2
  1. Dosen Fakultas Farmasi
  2. Dosen Fakultas Farmasi

Abstract :

Modification of the structure in order to enhance the cytotoxic activity, carried out by the addition of benzoyl group at aliltiourea. In this study, two new compounds are made by reacting allylthiourea with benzoyl chloride and 4-cholorobenzoyl chloride which will form the compound N-(allylcarbamothioyl)benzamide and N-(allylcarbamothioyl)-4-chlolorobenzamide. To predict in silico anticancer activity of the compound to be synthesized performed docking using MVD v 5.5. The receptor is obtained from the PDB. From the results obtained docking scores rerank value of compound modified (BATU: -87.1036 and 4-Cl-BATU: -98.7736) is smaller than rerank score of hydroxyurea (HU: -41.9386) and allylthiourea (ATU: -53.9002). Thus it can be predicted modified compound has a higher biological activity in silico. The next stage is synthesized a new compound N-(allylcarbamothioyl)benzamide and N-(allylcarbamothioyl)-4-chlorobenzamide from nucleophilic substitution mechanism Schotten Baumann method using triethylamine base. Retrieved white crystalline solid and odorless with a presentation of the results for compound 1 by 45% and compound 2 by 47%. Tested the purity of the compounds synthesized by determining the melting range and thin layer chromatography (TLC). Confirmation of the structure of compounds made with the modified IR spectrophotometry and 1H-NMR and 13C-NMR spectroscopy.     

Keyword :

allylthiourea, in silico, synthesis, N-(allylcarbamothioyl)benzamide, N-(allylcarbamothioyl)-4-chlorobenzamide,


References :

Manjula S.N., Noolvi N.M., Parihar K.V., Reddy S.A.M., Ramani V,(2009) Synthesis and antitumor activity of optically active thiourea and their 2-aminobenzothiazole derivatives: a novel class of anticancer agents Journal : European Journal of Medicinal Chemistry





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