MOLECULAR DOCKING, SINTESIS dan UJI AKTIVITAS SITOTOKSIK - Pangaribowo, Dian Agung (CAKRA KIMIA (Indonesian E-Journal of Applied Chemistry), 2014)
ABSTRAK : Senyawa 1-benzoil-1,3-dimetilurea telah dirancang, disintesis, diidentifikasi struktur, dan diuji aktivitas sitotoksik secara in vitro . Simulasi docking dilakukan dengan memposisikan senyawa ke dalam sisi aktif reseptor Checkpoint kinase 1 (Chk1) untuk menentukan model pengikatan ligan reseptor. Sintesis 1-benzoil-1,3-dimetilurea dilakukan lewat reaksi asilasi antara 1,3-dimetilurea dan benzoil klorida. Kemurnian produk hasil sintesis ditentukan dengan metode Kromatografi Lapis Tipis (KLT). Identifikasi struktur dilakukan dengan spektrofotometer UV, FT-IR dan spektrometer NMR. Hasil uji antiproliferatif menunjukkan bahwa senyawa 1-benzoil-1,3-dimetilurea memiliki aktivitas sitotoksik terhadap sel HeLa yang lebih baik dibandingkan dengan kontrol positif. Senyawa 1-benzoil-1,3-dimetilurea dengan aktivitas sitotoksik dapat menjadi agen antikanker yang potensial.   Kata kunci : 1-benzoil-1,3-dimetilurea, molecular docking , aktivitas sitotoksik   ABSTRACT : A novel 1-benzoyl-1,3-dimethylurea has been designed, synthesized, structurally determined, and the in vitro cytotoxic activity was evaluated. Docking simulation was performed to position this compound into the Checkpoint kinase 1 (Chk1) active site to determine the probable binding model. Synthesis of 1-benzoyl-1,3-dimethylurea was completed by acylation reaction between 1,3-dimethylurea and benzoyl chloride. The purity of synthesized product was determined by Thin Layer Chromatography. Structure identification was performed by UV spectrophotometer, FT-IR and NMR spectrometer. Antiproliferative assay result demonstrated that this compound possessed good cytotoxic activity against HeLa cells, which is comparable to the positive control. This compound with potent cytotoxic activity might be a potential anticancer agent.   Keywords : 1-benzoyl-1,3-dimethylurea, molecular docking, cytotoxic activity
Keywords: 1-benzoyl-1,3-dimethylurea, molecular docking, cytotoxic activity