UNIVERSITAS AIRLANGGA



Detail Article

Berkala Ilmiah Kimia Farmasi

ISSN 2302-8270

Vol. 2 / No. 2 / Published : 2013-11

Order : 4, and page :20 - 27

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Original Article :

Pemodelan molekul dan hubungan kuantitatif struktur-aktivitas sitotoksik turunan benzoilurea sebagai antitumor

Author :

  1. Nuzul W.Diyah*1
  2. Siswandono*2
  3. Suko Hardjono*3
  4. Bambang Tri Purwanto*4
  1. Dosen Fakultas Farmasi
  2. Dosen Fakultas Farmasi
  3. Dosen Fakultas Farmasi
  4. Dosen Fakultas Farmasi

Abstract :

Molecular modeling and QSAR of ring-substituted Benzoylurea derivatives was done to find compound(s) which would be promoted as antitumor agent(s). Molecular modeling which had been performed using Molegro Virtual Docker 5.5, explored interaction between Benzoylureas and Ribonucleotide Reductase (pdb. 3HNC) and determined total interaction energy of  ligand-protein complex as Rerank Score (RS). QSAR analysis used Log P, cMR, and RS as predictor against  LC50 cytotoxicity which was determined using Brain Shrimp Lethality Test (BST). The result showed that each of seven Benzoylureas bound to 3HNC with the same pattern as hydroxyurea where amino acid involved in ligand-protein interaction via hydrogen bonding is Asn 270, and docking scores (RS) of all compounds are higher than hydroxyurea. The BST showed  that their cytotoxic activities were higher than hydroxyurea. QSAR analysis indicated linear relationship between RS value and LC50 cytotoxic activity (pLC50= -0.018RS –0.797; n= 8, r= 0.767, p= 0.027, F= 8.546, s= 0.236), and between  CMR and cytotoxic activity (pLC50= 0.231CMR –0.770; n= 8, r= 0.925, p= 0.001, F= 35.562, s= 0.1396). It was concluded that Benzoylurea derivatives had potency as antitumor agent, the activity test in silico could described the cytotoxic activity in vitro, and physicochemical properties that supported the activity were  molar volume CMR and interaction energy (RS).    

Keyword :

Ring-Substituted Benzoylurea, Molecular Modeling, QSAR, LC50 BST,


References :

Apu AS, Muhit MA, Tareq SM, Pathan AH, Jamaluddin ATM, and Ahmed M,(2010) Antimicrobial Activity and Brine Shrimp Lethality Bioassay of the Leaves Extract of Dillenia indica Journal : J Young Pharm ; 2(1)

Fairman JW, Wijerathna SR, Ahmad MF, Xu H, Nakano R, Jha S, Prendergast J, Welin RM, Flodin S, Roos ,(2011) Structural basis for allosteric regulation of human ribonucleotida reductase by nucleotide-induced oligomerization Journal : Nat. Struct. Mol. Biol. 18





Archive Article

Cover Media Content

Volume : 2 / No. : 2 / Pub. : 2013-11
  1. Uji Aktivitas Analgesik Senyawa Baru Turunan Parasetamol Pada Mencit (mus Musculus) Dengan Metode Hot Plate
  2. Validasi Metode Kromatografi Lapis Tipis-densitometri Untuk Penetapan Kadar Kolkisin Dalam Infus Daun Kembang Sungsang (gloriosa Superba Linn.)
  3. Penetapan Kadar Formalin Dalam Ayam Potong Yang Diambil Di Pasar Tradisional Surabaya Timur
  4. Pemodelan Molekul Dan Hubungan Kuantitatif Struktur-aktivitas Sitotoksik Turunan Benzoilurea Sebagai Antitumor
  5. Kandungan Salisilat Bebas Dalam Tablet Asetosal Yang Beredar Di Surabaya
  6. Pemanfaatan Daun Trembesi (samanea Saman) Dalam Mengadsorpsi Logam Berat Timbal
  7. Perbandingan Aktivitas Penekan Susunan Saraf Pusat Senyawa Baru N-benzoilfenilurea Dan 4-nitrobenzoilfenilurea

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